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

• ChemBase编号: 663660
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCc1c2c(ccc1)cccc2)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NCc1cccc2c1cccc2)C
• InChI: InChI=1S/C27H31N3O3/c1-29(2)27(33)24-18-30(16-19-9-4-3-5-10-19)17-23(25(24)31)26(32)28-15-21-13-8-12-20-11-6-7-14-22(20)21/h6-8,11-14,17-19H,3-5,9-10,15-16H2,1-2H3,(H,28,32)
• InChIKey: NVTPXWRAARRNJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.352932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7166617
• LogD (pH = 7.4): 3.716662
• Log P: 3.716662
• 摩尔折射率: 130.202 cm^3
• 极化性: 50.829723 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -6.7
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6