6-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 668463
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(CC1)CO)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: OCC1CCN(CC1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C23H26N4O3/c28-15-16-7-9-27(10-8-16)14-19-5-6-20(23(30)26-19)22(29)25-13-17-11-18-3-1-2-4-21(18)24-12-17/h1-6,11-12,16,28H,7-10,13-15H2,(H,25,29)(H,26,30)
• InChIKey: JYQCMOXGWYGQTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-2-oxo-N-(quinolin-3-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: 6-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.170702
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6123104
• LogD (pH = 7.4): 0.09757885
• Log P: 0.54553586
• 摩尔折射率: 117.0043 cm^3
• 极化性: 45.343884 Å^3
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.16
• LOG S: -3.34
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 6