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

• ChemBase编号: 625296
• 分子式: C27H37N3O5
• 平均质量: 483.59978
• 单一同位素质量: 483.2733213
• SMILES: c1(C(=O)N2C(CC)CCCC2)c(=O)c(cn(c1)Cc1cc(OC)ccc1)C(=O)NCCOC(C)C
• Canonical SMILES: CCC1CCCCN1C(=O)c1cn(Cc2cccc(c2)OC)cc(c1=O)C(=O)NCCOC(C)C
• InChI: InChI=1S/C27H37N3O5/c1-5-21-10-6-7-13-30(21)27(33)24-18-29(16-20-9-8-11-22(15-20)34-4)17-23(25(24)31)26(32)28-12-14-35-19(2)3/h8-9,11,15,17-19,21H,5-7,10,12-14,16H2,1-4H3,(H,28,32)
• InChIKey: DZYKFIFYBSOLFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.12473
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9711
• LogD (pH = 7.4): 2.9711015
• Log P: 2.9711015
• 摩尔折射率: 135.7657 cm^3
• 极化性: 52.064617 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -5.97
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 7