N-(3,4-dimethoxyphenyl)-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-3-amine

• ChemBase编号: 417871
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: C(=O)(N1CC(Nc2cc(c(cc2)OC)OC)CCC1)C1(N2CCCC2)CCCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C23H35N3O3/c1-28-20-10-9-18(16-21(20)29-2)24-19-8-7-13-25(17-19)22(27)23(11-3-4-12-23)26-14-5-6-15-26/h9-10,16,19,24H,3-8,11-15,17H2,1-2H3
• InChIKey: HUOUZBWVVYUVTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethoxyphenyl)-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethoxyphenyl)-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-3-amine
• 别名: N-(3,4-dimethoxyphenyl)-1-{[1-(1-pyrrolidinyl)cyclopentyl]carbonyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.54365724
• LogD (pH = 7.4): 1.1366183
• Log P: 2.7219298
• 摩尔折射率: 116.1027 cm^3
• 极化性: 44.67728 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.89
• LOG S: -3.46
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4