4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-methyl-N-[2-(pyrrolidin-1-yl)ethyl]benzamide

• ChemBase编号: 587389
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)N(CCN2CCCC2)C)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N(CCN1CCCC1)C
• InChI: InChI=1S/C23H35N3O4/c1-24(16-17-25-12-3-4-13-25)23(28)19-5-7-20(8-6-19)30-21-9-14-26(15-10-21)22(27)11-18-29-2/h5-8,21H,3-4,9-18H2,1-2H3
• InChIKey: IAXOOTYJUAPWDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-methyl-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
• IUPAC传统名: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-methyl-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
• 别名: 4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}-N-methyl-N-[2-(1-pyrrolidinyl)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0446596
• LogD (pH = 7.4): -0.29871002
• Log P: 0.8546006
• 摩尔折射率: 117.8282 cm^3
• 极化性: 45.280235 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -1.79
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8