1-{2-[1-(6-methylquinolin-4-yl)piperidin-4-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 587427
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c12c(N3CCC(CCN4C(=O)CCC4)CC3)ccnc1ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(ccn2)N1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C21H27N3O/c1-16-4-5-19-18(15-16)20(6-10-22-19)23-12-7-17(8-13-23)9-14-24-11-2-3-21(24)25/h4-6,10,15,17H,2-3,7-9,11-14H2,1H3
• InChIKey: UTPQPQXMTQWLOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(6-methylquinolin-4-yl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[1-(6-methylquinolin-4-yl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{2-[1-(6-methyl-4-quinolinyl)-4-piperidinyl]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7368594
• LogD (pH = 7.4): 2.3149662
• Log P: 3.0602849
• 摩尔折射率: 101.5627 cm^3
• 极化性: 39.875484 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.35
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4