N5-(cyclohexylmethyl)-N3-methyl-4-oxo-N3-(2-phenylethyl)-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 531166
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC1CCCCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C(C)C)CCc1ccccc1
• InChI: InChI=1S/C26H35N3O3/c1-19(2)29-17-22(25(31)27-16-21-12-8-5-9-13-21)24(30)23(18-29)26(32)28(3)15-14-20-10-6-4-7-11-20/h4,6-7,10-11,17-19,21H,5,8-9,12-16H2,1-3H3,(H,27,31)
• InChIKey: XVPMYINGSQCBPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-(cyclohexylmethyl)-N3-methyl-4-oxo-N3-(2-phenylethyl)-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-(cyclohexylmethyl)-1-isopropyl-N3-methyl-4-oxo-N3-(2-phenylethyl)pyridine-3,5-dicarboxamide
• 别名: N'-(cyclohexylmethyl)-1-isopropyl-N-methyl-4-oxo-N-(2-phenylethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.409843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7892287
• LogD (pH = 7.4): 3.7892294
• Log P: 3.7892294
• 摩尔折射率: 127.6742 cm^3
• 极化性: 48.844048 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -6.9
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 7