[2-(3-methoxyphenyl)-1-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]ethyl](methyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 445393
• 分子式: C25H31N5O2S
• 平均质量: 465.61094
• 单一同位素质量: 465.21984626
• SMILES: c1(C(=O)N2CCC(C(N(Cc3ncccc3)C)Cc3cc(OC)ccc3)CC2)c(nns1)C
• Canonical SMILES: COc1cccc(c1)CC(N(Cc1ccccn1)C)C1CCN(CC1)C(=O)c1snnc1C
• InChI: InChI=1S/C25H31N5O2S/c1-18-24(33-28-27-18)25(31)30-13-10-20(11-14-30)23(16-19-7-6-9-22(15-19)32-3)29(2)17-21-8-4-5-12-26-21/h4-9,12,15,20,23H,10-11,13-14,16-17H2,1-3H3
• InChIKey: ONHNENIIRKXHOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3-methoxyphenyl)-1-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]ethyl](methyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [2-(3-methoxyphenyl)-1-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]ethyl](methyl)(pyridin-2-ylmethyl)amine
• 别名: (2-(3-methoxyphenyl)-1-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-4-piperidinyl}ethyl)methyl(2-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.13750501
• LogD (pH = 7.4): 1.8606694
• Log P: 3.114695
• 摩尔折射率: 131.307 cm^3
• 极化性: 49.972416 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.25
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 7