1-(cyclohexylmethyl)-N3,N3-dimethyl-4-oxo-N5-(2-phenylpropyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 524988
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCC(c1ccccc1)C)C(=O)N(C)C
• Canonical SMILES: CC(c1ccccc1)CNC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N(C)C
• InChI: InChI=1S/C25H33N3O3/c1-18(20-12-8-5-9-13-20)14-26-24(30)21-16-28(15-19-10-6-4-7-11-19)17-22(23(21)29)25(31)27(2)3/h5,8-9,12-13,16-19H,4,6-7,10-11,14-15H2,1-3H3,(H,26,30)
• InChIKey: NNLDXBVNOONICG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.493508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3808188
• LogD (pH = 7.4): 3.380819
• Log P: 3.380819
• 摩尔折射率: 122.9784 cm^3
• 极化性: 47.00198 Å^3
• 极化表面积: 69.72 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: 2.17
• LOG S: -6.35
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 7