1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-3-(4H-1,2,4-triazol-4-yl)propan-1-one

• ChemBase编号: 569031
• 分子式: C17H19F3N4O2
• 平均质量: 368.3535696
• 单一同位素质量: 368.14601053
• SMILES: C(c1cc(C2(CCN(C(=O)CCn3cnnc3)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)CCn1cnnc1
• InChI: InChI=1S/C17H19F3N4O2/c18-17(19,20)14-3-1-2-13(10-14)16(26)5-8-24(9-6-16)15(25)4-7-23-11-21-22-12-23/h1-3,10-12,26H,4-9H2
• InChIKey: WGMCPVFDVAZCRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-3-(4H-1,2,4-triazol-4-yl)propan-1-one
• IUPAC传统名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-3-(1,2,4-triazol-4-yl)propan-1-one
• 别名: 1-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31728008
• LogD (pH = 7.4): 0.31755206
• Log P: 0.31755567
• 摩尔折射率: 90.7255 cm^3
• 极化性: 32.88256 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.56
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5