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

• ChemBase编号: 754524
• 分子式: C28H37N3O4
• 平均质量: 479.61108
• 单一同位素质量: 479.27840668
• SMILES: c1(c(=O)c(C(=O)N(CC(=C)C)CC)cn(c1)Cc1cc(OC)ccc1)C(=O)N1C(CC)CCCC1
• Canonical SMILES: COc1cccc(c1)Cn1cc(C(=O)N(CC(=C)C)CC)c(=O)c(c1)C(=O)N1CCCCC1CC
• InChI: InChI=1S/C28H37N3O4/c1-6-22-12-8-9-14-31(22)28(34)25-19-29(17-21-11-10-13-23(15-21)35-5)18-24(26(25)32)27(33)30(7-2)16-20(3)4/h10-11,13,15,18-19,22H,3,6-9,12,14,16-17H2,1-2,4-5H3
• InChIKey: QJDIMAJITALZJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-N-(2-methylprop-2-en-1-yl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-ethyl-5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-N-(2-methylprop-2-en-1-yl)-4-oxopyridine-3-carboxamide
• 别名: N-ethyl-5-[(2-ethyl-1-piperidinyl)carbonyl]-1-(3-methoxybenzyl)-N-(2-methyl-2-propen-1-yl)-4-oxo-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): 3.799787
• LogD (pH = 7.4): 3.7997892
• Log P: 3.7997892
• 摩尔折射率: 138.6448 cm^3
• 极化性: 52.96001 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -5.09
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 6