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

• ChemBase编号: 631166
• 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)C)C1)CCc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1cccc(c1)F)NCc1scc(n1)C
• InChI: InChI=1S/C19H22FN3O2S/c1-13-12-26-17(22-13)10-21-19(25)15-5-6-18(24)23(11-15)8-7-14-3-2-4-16(20)9-14/h2-4,9,12,15H,5-8,10-11H2,1H3,(H,21,25)
• InChIKey: ISBZYDNEIVPCHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.814411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6275114
• LogD (pH = 7.4): 1.6276563
• Log P: 1.6276597
• 摩尔折射率: 97.8839 cm^3
• 极化性: 37.440002 Å^3
• 极化表面积: 62.3 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -4.14
• 极化表面积: 62.3 Å^2