1-(4-methyl-1,3-thiazole-5-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase编号: 373089
• 分子式: C19H21F3N2OS
• 平均质量: 382.4430496
• 单一同位素质量: 382.13266896
• SMILES: c1(C(=O)N2CC(CCc3c(C(F)(F)F)cccc3)CCC2)c(ncs1)C
• Canonical SMILES: O=C(c1scnc1C)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H21F3N2OS/c1-13-17(26-12-23-13)18(25)24-10-4-5-14(11-24)8-9-15-6-2-3-7-16(15)19(20,21)22/h2-3,6-7,12,14H,4-5,8-11H2,1H3
• InChIKey: WBRABRSARYXYSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1,3-thiazole-5-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-(4-methyl-1,3-thiazole-5-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.309955
• LogD (pH = 7.4): 4.309969
• Log P: 4.3099694
• 摩尔折射率: 96.3981 cm^3
• 极化性: 35.493668 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.69
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5