3-(4-methyl-1,3-thiazol-5-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 755129
• 分子式: C20H21F3N2O2S
• 平均质量: 410.4531496
• 单一同位素质量: 410.12758358
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F)CCc1scnc1C
• InChI: InChI=1S/C20H21F3N2O2S/c1-13-17(28-12-24-13)8-9-18(26)25-10-2-3-15(11-25)19(27)14-4-6-16(7-5-14)20(21,22)23/h4-7,12,15H,2-3,8-11H2,1H3
• InChIKey: WGSQONRQCDUXOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• 别名: {1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinyl}[4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.354885
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.479347
• LogD (pH = 7.4): 3.479676
• Log P: 3.4796803
• 摩尔折射率: 101.3389 cm^3
• 极化性: 37.698956 Å^3
• 极化表面积: 50.27 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: 3.22
• LOG S: -5.05
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5