1-methyl-3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 533068
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N2C(CN3CCCC3)CCCC2)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: O=C(c1cn(C)c2c(c1=O)cccc2)N1CCCCC1CN1CCCC1
• InChI: InChI=1S/C21H27N3O2/c1-22-15-18(20(25)17-9-2-3-10-19(17)22)21(26)24-13-5-4-8-16(24)14-23-11-6-7-12-23/h2-3,9-10,15-16H,4-8,11-14H2,1H3
• InChIKey: QVIWTLNXFKQSOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-methyl-3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]quinolin-4-one
• 别名: 1-methyl-3-{[2-(1-pyrrolidinylmethyl)-1-piperidinyl]carbonyl}-4(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4917359
• LogD (pH = 7.4): 1.2662222
• Log P: 2.3480902
• 摩尔折射率: 104.3157 cm^3
• 极化性: 39.44425 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.04
• LOG S: -2.62
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3