5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-N-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 793247
• 分子式: C26H35N3O4
• 平均质量: 453.5738
• 单一同位素质量: 453.26275662
• SMILES: c1(C(=O)N2C(CC)CCCC2)c(=O)c(cn(c1)Cc1cc(OC)ccc1)C(=O)NCC(C)C
• Canonical SMILES: COc1cccc(c1)Cn1cc(C(=O)NCC(C)C)c(=O)c(c1)C(=O)N1CCCCC1CC
• InChI: InChI=1S/C26H35N3O4/c1-5-20-10-6-7-12-29(20)26(32)23-17-28(15-19-9-8-11-21(13-19)33-4)16-22(24(23)30)25(31)27-14-18(2)3/h8-9,11,13,16-18,20H,5-7,10,12,14-15H2,1-4H3,(H,27,31)
• InChIKey: JWHPHAKODJMRIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-N-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-N-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: 5-[(2-ethyl-1-piperidinyl)carbonyl]-N-isobutyl-1-(3-methoxybenzyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.238739
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4889958
• LogD (pH = 7.4): 3.4889972
• Log P: 3.4889972
• 摩尔折射率: 129.299 cm^3
• 极化性: 49.521446 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -5.93
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5