(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol

• ChemBase编号: 497836
• 分子式: C21H27F3N2OS
• 平均质量: 412.5120896
• 单一同位素质量: 412.17961915
• SMILES: n1c(csc1CN1CCC(Cc2c(C(F)(F)F)cccc2)(CC1)CO)C(C)C
• Canonical SMILES: OCC1(CCN(CC1)Cc1scc(n1)C(C)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H27F3N2OS/c1-15(2)18-13-28-19(25-18)12-26-9-7-20(14-27,8-10-26)11-16-5-3-4-6-17(16)21(22,23)24/h3-6,13,15,27H,7-12,14H2,1-2H3
• InChIKey: SGRKAVIDAPZOKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: {1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• 别名: {1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6835482
• LogD (pH = 7.4): 4.3033543
• Log P: 4.6343765
• 摩尔折射率: 106.5391 cm^3
• 极化性: 40.227207 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.29
• LOG S: -4.59
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5