1-cyclopentyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 402404
• 分子式: C27H35N3O4
• 平均质量: 465.5845
• 单一同位素质量: 465.26275662
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)N(CCOc1ccc(cc1)C)C)C(=O)N1CCCCC1
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)C
• InChI: InChI=1S/C27H35N3O4/c1-20-10-12-22(13-11-20)34-17-16-28(2)26(32)23-18-30(21-8-4-5-9-21)19-24(25(23)31)27(33)29-14-6-3-7-15-29/h10-13,18-19,21H,3-9,14-17H2,1-2H3
• InChIKey: OVBASJJDHHCXNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-cyclopentyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.474643
• LogD (pH = 7.4): 3.4746437
• Log P: 3.4746437
• 摩尔折射率: 132.4395 cm^3
• 极化性: 50.56325 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -5.57
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 7