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

• ChemBase编号: 843289
• 分子式: C21H26FN3O2S
• 平均质量: 403.5134432
• 单一同位素质量: 403.17297631
• SMILES: N1(C(=O)CCC(C(=O)NCCc2nc(cs2)CC)C1)CCc1cc(F)ccc1
• Canonical SMILES: CCc1csc(n1)CCNC(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C21H26FN3O2S/c1-2-18-14-28-19(24-18)8-10-23-21(27)16-6-7-20(26)25(13-16)11-9-15-4-3-5-17(22)12-15/h3-5,12,14,16H,2,6-11,13H2,1H3,(H,23,27)
• InChIKey: GBTCGOQWGKTOJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.795383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5649629
• LogD (pH = 7.4): 2.565205
• Log P: 2.5652082
• 摩尔折射率: 107.2102 cm^3
• 极化性: 41.103046 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.92
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7