1-(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)pyrrolidin-3-amine

• ChemBase编号: 752538
• 分子式: C21H32ClN3O2
• 平均质量: 393.95068
• 单一同位素质量: 393.21830496
• SMILES: N1(C(=O)c2cc(c(OC3CCN(CC(C)(C)C)CC3)cc2)Cl)CC(CC1)N
• Canonical SMILES: NC1CCN(C1)C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C21H32ClN3O2/c1-21(2,3)14-24-9-7-17(8-10-24)27-19-5-4-15(12-18(19)22)20(26)25-11-6-16(23)13-25/h4-5,12,16-17H,6-11,13-14,23H2,1-3H3
• InChIKey: UXKOSWFPIBHBLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)pyrrolidin-3-amine
• IUPAC传统名: 1-(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)pyrrolidin-3-amine
• 别名: 1-(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7315629
• LogD (pH = 7.4): -1.1908923
• Log P: 2.5179398
• 摩尔折射率: 110.3076 cm^3
• 极化性: 43.10014 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.68
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 5