5-(4-benzylpiperidine-1-carbonyl)-1-cyclopentyl-N,N-diethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 350115
• 分子式: C28H37N3O3
• 平均质量: 463.61168
• 单一同位素质量: 463.28349206
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)N(CC)CC)C(=O)N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: CCN(C(=O)c1cn(cc(c1=O)C(=O)N1CCC(CC1)Cc1ccccc1)C1CCCC1)CC
• InChI: InChI=1S/C28H37N3O3/c1-3-29(4-2)27(33)24-19-31(23-12-8-9-13-23)20-25(26(24)32)28(34)30-16-14-22(15-17-30)18-21-10-6-5-7-11-21/h5-7,10-11,19-20,22-23H,3-4,8-9,12-18H2,1-2H3
• InChIKey: OCDOXHQCNJMDMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-benzylpiperidine-1-carbonyl)-1-cyclopentyl-N,N-diethyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(4-benzylpiperidine-1-carbonyl)-1-cyclopentyl-N,N-diethyl-4-oxopyridine-3-carboxamide
• 别名: 5-[(4-benzyl-1-piperidinyl)carbonyl]-1-cyclopentyl-N,N-diethyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8961794
• LogD (pH = 7.4): 3.8961804
• Log P: 3.8961804
• 摩尔折射率: 135.5879 cm^3
• 极化性: 51.723045 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.61
• LOG S: -6.13
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 5