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

• ChemBase编号: 848390
• 分子式: C26H30N4O4S
• 平均质量: 494.6058
• 单一同位素质量: 494.19877646
• SMILES: c1(C(=O)N2C(CC)CCCC2)c(=O)c(cn(c1)Cc1cc(OC)ccc1)C(=O)NCc1nccs1
• Canonical SMILES: COc1cccc(c1)Cn1cc(C(=O)NCc2nccs2)c(=O)c(c1)C(=O)N1CCCCC1CC
• InChI: InChI=1S/C26H30N4O4S/c1-3-19-8-4-5-11-30(19)26(33)22-17-29(15-18-7-6-9-20(13-18)34-2)16-21(24(22)31)25(32)28-14-23-27-10-12-35-23/h6-7,9-10,12-13,16-17,19H,3-5,8,11,14-15H2,1-2H3,(H,28,32)
• InChIKey: MDNGROPRACYCLK-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-(1,3-thiazol-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-4-oxo-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide
• 别名: 5-[(2-ethyl-1-piperidinyl)carbonyl]-1-(3-methoxybenzyl)-4-oxo-N-(1,3-thiazol-2-ylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.8027935
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7009292
• LogD (pH = 7.4): 2.7011225
• Log P: 2.7011266
• 摩尔折射率: 134.7028 cm^3
• 极化性: 51.396675 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -5.85
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6