1-(cyclohexylmethyl)-N3-ethyl-4-oxo-N5-[phenyl(pyridin-4-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 844094
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCC)C(=O)NC(c1ccncc1)c1ccccc1
• Canonical SMILES: CCNC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C28H32N4O3/c1-2-30-27(34)23-18-32(17-20-9-5-3-6-10-20)19-24(26(23)33)28(35)31-25(21-11-7-4-8-12-21)22-13-15-29-16-14-22/h4,7-8,11-16,18-20,25H,2-3,5-6,9-10,17H2,1H3,(H,30,34)(H,31,35)
• InChIKey: ZFOQKHOTRJFVNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N3-ethyl-4-oxo-N5-[phenyl(pyridin-4-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N3-ethyl-4-oxo-N5-[phenyl(pyridin-4-yl)methyl]pyridine-3,5-dicarboxamide
• 别名: 1-(cyclohexylmethyl)-N-ethyl-4-oxo-N'-[phenyl(4-pyridinyl)methyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 12.850508
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.320603
• LogD (pH = 7.4): 3.4253209
• Log P: 3.4268847
• 摩尔折射率: 135.7296 cm^3
• 极化性: 52.007534 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -7.08
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7