N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 847046
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: N1(C(=O)CCC(C(=O)NCc2nc(cs2)CC)C1)Cc1c(OC)cccc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)C1CCC(=O)N(C1)Cc1ccccc1OC
• InChI: InChI=1S/C20H25N3O3S/c1-3-16-13-27-18(22-16)10-21-20(25)15-8-9-19(24)23(12-15)11-14-6-4-5-7-17(14)26-2/h4-7,13,15H,3,8-12H2,1-2H3,(H,21,25)
• InChIKey: IVWKZNFWTBCSPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-(2-methoxybenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.389474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7390358
• LogD (pH = 7.4): 1.7391591
• Log P: 1.7391611
• 摩尔折射率: 104.0026 cm^3
• 极化性: 40.261196 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.93
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5