1-{[1-(7-chloro-4-methylquinolin-2-yl)piperidin-3-yl]methyl}pyrrolidin-2-one

• ChemBase编号: 643639
• 分子式: C20H24ClN3O
• 平均质量: 357.87706
• 单一同位素质量: 357.16079008
• SMILES: c1(nc2c(c(c1)C)ccc(c2)Cl)N1CC(CN2C(=O)CCC2)CCC1
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2C)N1CCCC(C1)CN1CCCC1=O
• InChI: InChI=1S/C20H24ClN3O/c1-14-10-19(22-18-11-16(21)6-7-17(14)18)23-8-2-4-15(12-23)13-24-9-3-5-20(24)25/h6-7,10-11,15H,2-5,8-9,12-13H2,1H3
• InChIKey: ULCMTFYWQPQZLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(7-chloro-4-methylquinolin-2-yl)piperidin-3-yl]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-{[1-(7-chloro-4-methylquinolin-2-yl)piperidin-3-yl]methyl}pyrrolidin-2-one
• 别名: 1-{[1-(7-chloro-4-methyl-2-quinolinyl)-3-piperidinyl]methyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5079582
• LogD (pH = 7.4): 3.9245005
• Log P: 3.933729
• 摩尔折射率: 101.9042 cm^3
• 极化性: 39.868717 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 4.11
• LOG S: -5.32
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3