1-(butan-2-yl)-N3-ethyl-4-oxo-N5-[(1-phenylcyclohexyl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 393425
• 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(CC)C)C(=O)NCC)C(=O)NCC1(c2ccccc2)CCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCC2(CCCCC2)c2ccccc2)c(=O)c(c1)C(=O)NCC)C
• InChI: InChI=1S/C26H35N3O3/c1-4-19(3)29-16-21(24(31)27-5-2)23(30)22(17-29)25(32)28-18-26(14-10-7-11-15-26)20-12-8-6-9-13-20/h6,8-9,12-13,16-17,19H,4-5,7,10-11,14-15,18H2,1-3H3,(H,27,31)(H,28,32)
• InChIKey: LNBCFQTYCSALJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(butan-2-yl)-N3-ethyl-4-oxo-N5-[(1-phenylcyclohexyl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-ethyl-4-oxo-N5-[(1-phenylcyclohexyl)methyl]-1-(sec-butyl)pyridine-3,5-dicarboxamide
• 别名: 1-sec-butyl-N-ethyl-4-oxo-N'-[(1-phenylcyclohexyl)methyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.0425625
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9435537
• LogD (pH = 7.4): 3.9435542
• Log P: 3.9435542
• 摩尔折射率: 127.1756 cm^3
• 极化性: 48.84309 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 3.43
• LOG S: -7.05
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6