5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-(propan-2-yl)-N-[1-(thiophen-3-yl)propan-2-yl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 825061
• 分子式: C23H31N3O3S
• 平均质量: 429.57554
• 单一同位素质量: 429.20861287
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(Cc1cscc1)C)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NC(Cc1cscc1)C)C(C)C
• InChI: InChI=1S/C23H31N3O3S/c1-15(2)26-12-19(22(28)24-17(4)11-18-7-10-30-14-18)21(27)20(13-26)23(29)25-8-5-16(3)6-9-25/h7,10,12-17H,5-6,8-9,11H2,1-4H3,(H,24,28)
• InChIKey: RGBZXLCNPDPEPC-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-[1-(thiophen-3-yl)propan-2-yl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-isopropyl-5-(4-methylpiperidine-1-carbonyl)-4-oxo-N-[1-(thiophen-3-yl)propan-2-yl]pyridine-3-carboxamide
• 别名: 1-isopropyl-5-[(4-methyl-1-piperidinyl)carbonyl]-N-[1-methyl-2-(3-thienyl)ethyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.136119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0093474
• LogD (pH = 7.4): 3.0093482
• Log P: 3.0093482
• 摩尔折射率: 120.1444 cm^3
• 极化性: 45.668926 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -6.16
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5