1-benzyl-N-cyclopropyl-4-oxo-5-(3-phenylpiperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 689781
• 分子式: C28H29N3O3
• 平均质量: 455.54816
• 单一同位素质量: 455.2208918
• SMILES: c1(c(=O)c(C(=O)NC2CC2)cn(c1)Cc1ccccc1)C(=O)N1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C28H29N3O3/c32-26-24(27(33)29-23-13-14-23)18-30(16-20-8-3-1-4-9-20)19-25(26)28(34)31-15-7-12-22(17-31)21-10-5-2-6-11-21/h1-6,8-11,18-19,22-23H,7,12-17H2,(H,29,33)
• InChIKey: WLUNUJFWTDRXIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.108523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4276085
• LogD (pH = 7.4): 3.4276092
• Log P: 3.4276092
• 摩尔折射率: 131.9266 cm^3
• 极化性: 50.34123 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: 1.69
• LOG S: -7.35
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6