1-methyl-4-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 786505
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(C(=O)N2CC(N3C(C)CCCC3)C2)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C20H25N3O2/c1-14-7-5-6-10-23(14)15-12-22(13-15)20(25)17-11-19(24)21(2)18-9-4-3-8-16(17)18/h3-4,8-9,11,14-15H,5-7,10,12-13H2,1-2H3
• InChIKey: NWFDUZYFMLRZAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-4-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]quinolin-2-one
• 别名: 1-methyl-4-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]carbonyl}quinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.68669707
• LogD (pH = 7.4): 1.0757937
• Log P: 1.7665329
• 摩尔折射率: 98.291 cm^3
• 极化性: 37.67721 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.36
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2