N-methyl-1-(2-methylpropyl)-4-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 415840
• 分子式: C27H32N4O3S
• 平均质量: 492.63298
• 单一同位素质量: 492.2195119
• SMILES: c1(c(=O)c(C(=O)N(Cc2nc(cs2)c2ccccc2)C)cn(c1)CC(C)C)C(=O)N1CCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)N(Cc2scc(n2)c2ccccc2)C)c(=O)c(c1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C27H32N4O3S/c1-19(2)14-30-15-21(25(32)22(16-30)27(34)31-12-8-5-9-13-31)26(33)29(3)17-24-28-23(18-35-24)20-10-6-4-7-11-20/h4,6-7,10-11,15-16,18-19H,5,8-9,12-14,17H2,1-3H3
• InChIKey: OZWDRYFQFIMTEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(2-methylpropyl)-4-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-methyl-1-(2-methylpropyl)-4-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-isobutyl-N-methyl-4-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6962633
• LogD (pH = 7.4): 3.696282
• Log P: 3.6962821
• 摩尔折射率: 138.0893 cm^3
• 极化性: 53.88231 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -5.93
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6