1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 820404
• 分子式: C19H21F3N2OS
• 平均质量: 382.4430496
• 单一同位素质量: 382.13266896
• SMILES: C(c1cc(C(=O)C2CN(CCc3nc(sc3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: Cc1scc(n1)CCN1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N2OS/c1-13-23-17(12-26-13)7-9-24-8-3-5-15(11-24)18(25)14-4-2-6-16(10-14)19(20,21)22/h2,4,6,10,12,15H,3,5,7-9,11H2,1H3
• InChIKey: OLBMAMISYRVOEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-(trifluoromethyl)benzoyl]piperidine
• 别名: {1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperidin-3-yl}[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.363474
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.643841
• LogD (pH = 7.4): 3.3636694
• Log P: 3.8760903
• 摩尔折射率: 96.4457 cm^3
• 极化性: 36.016598 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 4.14
• LOG S: -4.52
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5