2-oxo-6-[(4-phenylpiperidin-1-yl)methyl]-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 418814
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(c(n(nc1C)C)C)CNC(=O)c1c(=O)[nH]c(cc1)CN1CCC(CC1)c1ccccc1
• Canonical SMILES: Cc1nn(c(c1CNC(=O)c1ccc([nH]c1=O)CN1CCC(CC1)c1ccccc1)C)C
• InChI: InChI=1S/C25H31N5O2/c1-17-23(18(2)29(3)28-17)15-26-24(31)22-10-9-21(27-25(22)32)16-30-13-11-20(12-14-30)19-7-5-4-6-8-19/h4-10,20H,11-16H2,1-3H3,(H,26,31)(H,27,32)
• InChIKey: ONQHCYYGQRHCCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-6-[(4-phenylpiperidin-1-yl)methyl]-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-oxo-6-[(4-phenylpiperidin-1-yl)methyl]-N-[(trimethylpyrazol-4-yl)methyl]-1H-pyridine-3-carboxamide
• 别名: 2-oxo-6-[(4-phenyl-1-piperidinyl)methyl]-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.175886
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8883442
• LogD (pH = 7.4): 0.8820138
• Log P: 1.6392016
• 摩尔折射率: 139.9709 cm^3
• 极化性: 47.878735 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 1.68
• LOG S: -6.29
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 6