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

• ChemBase编号: 632244
• 分子式: C27H31N3O4S
• 平均质量: 493.61774
• 单一同位素质量: 493.20352749
• SMILES: c1(C(=O)N2C(CC)CCCC2)c(=O)c(cn(c1)Cc1cc(OC)ccc1)C(=O)NCc1cscc1
• Canonical SMILES: COc1cccc(c1)Cn1cc(C(=O)NCc2ccsc2)c(=O)c(c1)C(=O)N1CCCCC1CC
• InChI: InChI=1S/C27H31N3O4S/c1-3-21-8-4-5-11-30(21)27(33)24-17-29(15-19-7-6-9-22(13-19)34-2)16-23(25(24)31)26(32)28-14-20-10-12-35-18-20/h6-7,9-10,12-13,16-18,21H,3-5,8,11,14-15H2,1-2H3,(H,28,32)
• InChIKey: CVZYEGYRDLINCP-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-(thiophen-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-4-oxo-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide
• 别名: 5-[(2-ethyl-1-piperidinyl)carbonyl]-1-(3-methoxybenzyl)-4-oxo-N-(3-thienylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.888724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7496078
• LogD (pH = 7.4): 3.7496092
• Log P: 3.7496092
• 摩尔折射率: 137.2732 cm^3
• 极化性: 52.25024 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: 2.36
• LOG S: -6.62
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6