5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-(propan-2-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 827233
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1ccc(n2nccc2)cc1)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NCc1ccc(cc1)n1cccn1)C(C)C
• InChI: InChI=1S/C26H31N5O3/c1-18(2)30-16-22(24(32)23(17-30)26(34)29-13-9-19(3)10-14-29)25(33)27-15-20-5-7-21(8-6-20)31-12-4-11-28-31/h4-8,11-12,16-19H,9-10,13-15H2,1-3H3,(H,27,33)
• InChIKey: SSVNXXVQTSQVBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-(propan-2-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-isopropyl-5-(4-methylpiperidine-1-carbonyl)-4-oxo-N-{[4-(pyrazol-1-yl)phenyl]methyl}pyridine-3-carboxamide
• 别名: 1-isopropyl-5-[(4-methyl-1-piperidinyl)carbonyl]-4-oxo-N-[4-(1H-pyrazol-1-yl)benzyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.009261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6094308
• LogD (pH = 7.4): 2.6094878
• Log P: 2.6094885
• 摩尔折射率: 132.2265 cm^3
• 极化性: 50.393665 Å^3
• 极化表面积: 87.54 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: 1
• Log P: 1.59
• LOG S: -7.06
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 5