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

• ChemBase编号: 850931
• 分子式: C20H24FN3O2S
• 平均质量: 389.4868632
• 单一同位素质量: 389.15732624
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1nc(cs1)CC)Cc1c(F)cccc1
• Canonical SMILES: CCc1csc(n1)CCNC(=O)C1CCC(=O)N(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H24FN3O2S/c1-2-16-13-27-18(23-16)9-10-22-20(26)15-7-8-19(25)24(12-15)11-14-5-3-4-6-17(14)21/h3-6,13,15H,2,7-12H2,1H3,(H,22,26)
• InChIKey: ZKJIJGZMKZMNCR-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-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-(2-fluorobenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.763093
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2763016
• LogD (pH = 7.4): 2.2765439
• Log P: 2.276547
• 摩尔折射率: 102.4552 cm^3
• 极化性: 39.268715 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -4.51
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6