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

• ChemBase编号: 328828
• 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)NCc1sccc1
• Canonical SMILES: COc1cccc(c1)Cn1cc(C(=O)NCc2cccs2)c(=O)c(c1)C(=O)N1CCCCC1CC
• InChI: InChI=1S/C27H31N3O4S/c1-3-20-9-4-5-12-30(20)27(33)24-18-29(16-19-8-6-10-21(14-19)34-2)17-23(25(24)31)26(32)28-15-22-11-7-13-35-22/h6-8,10-11,13-14,17-18,20H,3-5,9,12,15-16H2,1-2H3,(H,28,32)
• InChIKey: IJKXRBAUGVVLHU-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-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
• 别名: 5-[(2-ethyl-1-piperidinyl)carbonyl]-1-(3-methoxybenzyl)-4-oxo-N-(2-thienylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.868483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8820472
• LogD (pH = 7.4): 3.8820484
• Log P: 3.8820486
• 摩尔折射率: 137.0573 cm^3
• 极化性: 52.252865 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: -6.69
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6