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

• ChemBase编号: 685044
• 分子式: C27H32N4O3S
• 平均质量: 492.63298
• 单一同位素质量: 492.2195119
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCc1nc(cs1)c1ccccc1)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NCCc1scc(n1)c1ccccc1)C(C)C
• InChI: InChI=1S/C27H32N4O3S/c1-18(2)31-15-21(25(32)22(16-31)27(34)30-13-10-19(3)11-14-30)26(33)28-12-9-24-29-23(17-35-24)20-7-5-4-6-8-20/h4-8,15-19H,9-14H2,1-3H3,(H,28,33)
• InChIKey: HYWVHNISSUWLSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.142435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5256808
• LogD (pH = 7.4): 3.5257173
• Log P: 3.5257177
• 摩尔折射率: 137.8638 cm^3
• 极化性: 53.882034 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 2.11
• LOG S: -7.71
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6