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

• ChemBase编号: 825460
• 分子式: C19H22FN3O2S
• 平均质量: 375.4602832
• 单一同位素质量: 375.14167618
• SMILES: N1(C(=O)CCC(C(=O)NCc2nc(cs2)CC)C1)Cc1cc(F)ccc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H22FN3O2S/c1-2-16-12-26-17(22-16)9-21-19(25)14-6-7-18(24)23(11-14)10-13-4-3-5-15(20)8-13/h3-5,8,12,14H,2,6-7,9-11H2,1H3,(H,21,25)
• InChIKey: TTXWIIDUTQNTEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.834656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.039409
• LogD (pH = 7.4): 2.0395312
• Log P: 2.0395343
• 摩尔折射率: 97.7558 cm^3
• 极化性: 37.437984 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -4.1
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5