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

• ChemBase编号: 535779
• 分子式: C18H21F3N2O2S
• 平均质量: 386.4317496
• 单一同位素质量: 386.12758358
• SMILES: c1(nc(cs1)CO)N1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1scc(n1)CO)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N2O2S/c19-18(20,21)14-3-1-2-13(8-14)9-17(12-25)4-6-23(7-5-17)16-22-15(10-24)11-26-16/h1-3,8,11,24-25H,4-7,9-10,12H2
• InChIKey: VZBDFFNAWFOGPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.957478
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3511243
• LogD (pH = 7.4): 3.351334
• Log P: 3.351337
• 摩尔折射率: 95.0721 cm^3
• 极化性: 35.153404 Å^3
• 极化表面积: 56.59 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: 2
• Log P: 1.66
• LOG S: -3.44
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6