3,5-dimethyl 4-{3-[({3-[4-(3-methoxyphenyl)piperidin-1-yl]propyl}carbamoyl)amino]phenyl}-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

• ChemBase编号: 154770
• 分子式: C33H42N4O6
• 平均质量: 590.70978
• 单一同位素质量: 590.31043508
• SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)c1cccc(c1)NC(=O)NCCCN1CCC(CC1)c1cccc(c1)OC)C(=O)OC
• Canonical SMILES: COc1cccc(c1)C1CCN(CC1)CCCNC(=O)Nc1cccc(c1)C1C(=C(C)NC(=C1C(=O)OC)C)C(=O)OC
• InChI: InChI=1S/C33H42N4O6/c1-21-28(31(38)42-4)30(29(22(2)35-21)32(39)43-5)25-10-6-11-26(19-25)36-33(40)34-15-8-16-37-17-13-23(14-18-37)24-9-7-12-27(20-24)41-3/h6-7,9-12,19-20,23,30,35H,8,13-18H2,1-5H3,(H2,34,36,40)
• InChIKey: WMYSXJSJXZFODY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl 4-{3-[({3-[4-(3-methoxyphenyl)piperidin-1-yl]propyl}carbamoyl)amino]phenyl}-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC传统名: 3,5-dimethyl 4-{3-[({3-[4-(3-methoxyphenyl)piperidin-1-yl]propyl}carbamoyl)amino]phenyl}-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• 别名: 1,4-dihydro-4-[3-[[[[3-[4-(3-methoxyphenyl)-1-piperidinyl]propyl]amino]carbonyl]amino]phenyl]-2,6-dimethyl-3,5-dimethyl ester-3,5-pyridinedicarboxylic acid; BMS-193885

登记号

• CAS号: 186185-03-5
• MDL号: MFCD16878998
• PubChem SID: 162248908
• PubChem CID: 9960164

理论计算性质

• Acid pKa: 13.507421
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.2738498
• LogD (pH = 7.4): 1.6084893
• Log P: 3.1954732
• 摩尔折射率: 169.4097 cm^3
• 极化性: 63.783947 Å^3
• 极化表面积: 118.23 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: >10 mg/mL
• 外观: light yellow to yellow powder

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C33H42N4O6

详细说明

Sigma Aldrich - B5063

Biochem/physiol Actions
BMS-193885 is a potent, selective Y1 antagonist that is active in both acute and chronic animal models of food intake. Although it is active in vivo, it is not orally bioavailable due to poor intestinal absorption, so it is not being pursued for pharmaceutical development. BMS-193885 has been used as a pre-clinical proof of concept tool for showing efficacy of Y1 antagonism in treating obesity.