1-(7-chloro-4-methylquinolin-2-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 450930
• 分子式: C20H26ClN3O
• 平均质量: 359.89294
• 单一同位素质量: 359.17644015
• SMILES: c1(nc2c(c(c1)C)ccc(c2)Cl)N1CC(CC1)(CN1CCCCC1)O
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2C)N1CCC(C1)(O)CN1CCCCC1
• InChI: InChI=1S/C20H26ClN3O/c1-15-11-19(22-18-12-16(21)5-6-17(15)18)24-10-7-20(25,14-24)13-23-8-3-2-4-9-23/h5-6,11-12,25H,2-4,7-10,13-14H2,1H3
• InChIKey: QJFASTUISUSHKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-chloro-4-methylquinolin-2-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: 1-(7-chloro-4-methylquinolin-2-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• 别名: 1-(7-chloro-4-methylquinolin-2-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.9846525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41876724
• LogD (pH = 7.4): 2.153991
• Log P: 4.001747
• 摩尔折射率: 103.477 cm^3
• 极化性: 40.812088 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.13
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3