N-[(3-hydroxypyrrolidin-3-yl)methyl]-6-methyl-2-(pyridin-3-yl)quinoline-4-carboxamide

• ChemBase编号: 781661
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(c2c(nc(c1)c1cnccc1)ccc(c2)C)C(=O)NCC1(CCNC1)O
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)c1cccnc1)C(=O)NCC1(O)CNCC1
• InChI: InChI=1S/C21H22N4O2/c1-14-4-5-18-16(9-14)17(10-19(25-18)15-3-2-7-22-11-15)20(26)24-13-21(27)6-8-23-12-21/h2-5,7,9-11,23,27H,6,8,12-13H2,1H3,(H,24,26)
• InChIKey: QFJLUQWBDBVGRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-6-methyl-2-(pyridin-3-yl)quinoline-4-carboxamide
• IUPAC传统名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-6-methyl-2-(pyridin-3-yl)quinoline-4-carboxamide
• 别名: N-[(3-hydroxy-3-pyrrolidinyl)methyl]-6-methyl-2-(3-pyridinyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.983822
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9054904
• LogD (pH = 7.4): -1.4751817
• Log P: 1.3515066
• 摩尔折射率: 103.0758 cm^3
• 极化性: 42.25801 Å^3
• 极化表面积: 87.14 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: 5
• 质子供体: 3
• Log P: 0.93
• LOG S: -2.64
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 4