2-oxo-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 363265
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(C(=O)NC2CN(Cc3cnccc3)CCC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NC1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C21H22N4O2/c26-20-11-18(17-7-1-2-8-19(17)24-20)21(27)23-16-6-4-10-25(14-16)13-15-5-3-9-22-12-15/h1-3,5,7-9,11-12,16H,4,6,10,13-14H2,(H,23,27)(H,24,26)
• InChIKey: OUIKRTBQDOLUFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 2-oxo-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-1H-quinoline-4-carboxamide
• 别名: 2-oxo-N-[1-(3-pyridinylmethyl)-3-piperidinyl]-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.367729
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.49982
• LogD (pH = 7.4): 1.1394422
• Log P: 1.4959728
• 摩尔折射率: 105.6833 cm^3
• 极化性: 39.732983 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 0.71
• LOG S: -1.15
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4