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

• ChemBase编号: 344480
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCCCC)C(=O)N(C)C
• Canonical SMILES: CCCCNC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N(C)C
• InChI: InChI=1S/C20H31N3O3/c1-4-5-11-21-19(25)16-13-23(12-15-9-7-6-8-10-15)14-17(18(16)24)20(26)22(2)3/h13-15H,4-12H2,1-3H3,(H,21,25)
• InChIKey: DRZBQVSIFJRGJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.54611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3266106
• LogD (pH = 7.4): 2.326611
• Log P: 2.326611
• 摩尔折射率: 103.0128 cm^3
• 极化性: 39.259174 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: 1.26
• LOG S: -5.04
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5