N-benzyl-4-oxo-5-(3-phenylpiperidine-1-carbonyl)-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 631310
• 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)C(C)C)C(=O)NCc1ccccc1)C(=O)N1CC(c2ccccc2)CCC1
• Canonical SMILES: CC(n1cc(C(=O)N2CCCC(C2)c2ccccc2)c(=O)c(c1)C(=O)NCc1ccccc1)C
• InChI: InChI=1S/C28H31N3O3/c1-20(2)31-18-24(27(33)29-16-21-10-5-3-6-11-21)26(32)25(19-31)28(34)30-15-9-14-23(17-30)22-12-7-4-8-13-22/h3-8,10-13,18-20,23H,9,14-17H2,1-2H3,(H,29,33)
• InChIKey: MIOOIFHVFNBBCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-oxo-5-(3-phenylpiperidine-1-carbonyl)-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-benzyl-1-isopropyl-4-oxo-5-(3-phenylpiperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: N-benzyl-1-isopropyl-4-oxo-5-[(3-phenyl-1-piperidinyl)carbonyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.1328745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7354271
• LogD (pH = 7.4): 3.7354279
• Log P: 3.7354279
• 摩尔折射率: 133.8828 cm^3
• 极化性: 51.07145 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: 2.58
• LOG S: -7.56
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5