2-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 413913
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N2C(CCN3CCCC3)CCCC2)[nH]c2c(c(=O)c1)cccc2
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C21H27N3O2/c25-20-15-19(22-18-9-2-1-8-17(18)20)21(26)24-13-4-3-7-16(24)10-14-23-11-5-6-12-23/h1-2,8-9,15-16H,3-7,10-14H2,(H,22,25)
• InChIKey: QTBFBSIMNDZMGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1H-quinolin-4-one
• 别名: 2-{[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]carbonyl}quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.147628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41919973
• LogD (pH = 7.4): 1.2341725
• Log P: 1.7477053
• 摩尔折射率: 106.1773 cm^3
• 极化性: 39.445236 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.68
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4