N-(1-benzylpiperidin-4-yl)-2-ethyl-6-methyl-4-oxo-1-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 477477
• 分子式: C26H31N3O2S
• 平均质量: 449.60824
• 单一同位素质量: 449.21369825
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)CC)C(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CCc1c(C(=O)NC2CCN(CC2)Cc2ccccc2)c(=O)cc(n1Cc1cccs1)C
• InChI: InChI=1S/C26H31N3O2S/c1-3-23-25(24(30)16-19(2)29(23)18-22-10-7-15-32-22)26(31)27-21-11-13-28(14-12-21)17-20-8-5-4-6-9-20/h4-10,15-16,21H,3,11-14,17-18H2,1-2H3,(H,27,31)
• InChIKey: RCJHFWWHMXNDNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpiperidin-4-yl)-2-ethyl-6-methyl-4-oxo-1-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1-benzylpiperidin-4-yl)-2-ethyl-6-methyl-4-oxo-1-(thiophen-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-(1-benzyl-4-piperidinyl)-2-ethyl-6-methyl-4-oxo-1-(2-thienylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.276969
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5524287
• LogD (pH = 7.4): 3.3109772
• Log P: 3.9760778
• 摩尔折射率: 133.4327 cm^3
• 极化性: 50.038017 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -5.22
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6