1-benzyl-N3-ethyl-4-oxo-N5-[(1-phenylcyclopentyl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 836627
• 分子式: C28H31N3O3
• 平均质量: 457.56404
• 单一同位素质量: 457.23654187
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C28H31N3O3/c1-2-29-26(33)23-18-31(17-21-11-5-3-6-12-21)19-24(25(23)32)27(34)30-20-28(15-9-10-16-28)22-13-7-4-8-14-22/h3-8,11-14,18-19H,2,9-10,15-17,20H2,1H3,(H,29,33)(H,30,34)
• InChIKey: QBBURKMFKLSBHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.962162
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9275527
• LogD (pH = 7.4): 3.9275532
• Log P: 3.9275532
• 摩尔折射率: 133.4958 cm^3
• 极化性: 51.070896 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: 3.07
• LOG S: -7.26
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7