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

• ChemBase编号: 518495
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: N1(C(=O)CCC(C(=O)NCc2nc(sc2)CC)C1)CCc1ccc(cc1)OC
• Canonical SMILES: CCc1scc(n1)CNC(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C21H27N3O3S/c1-3-19-23-17(14-28-19)12-22-21(26)16-6-9-20(25)24(13-16)11-10-15-4-7-18(27-2)8-5-15/h4-5,7-8,14,16H,3,6,9-13H2,1-2H3,(H,22,26)
• InChIKey: IUSVKPCGOSXSEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9310255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0270493
• LogD (pH = 7.4): 2.0278125
• Log P: 2.0278223
• 摩尔折射率: 108.7576 cm^3
• 极化性: 42.098595 Å^3
• 极化表面积: 71.53 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: 2.1
• LOG S: -3.91
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6