1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 816856
• 分子式: C20H21F3N2O2
• 平均质量: 378.3881496
• 单一同位素质量: 378.15551258
• SMILES: C(c1cc(C2(CCN(C(=O)CCc3ccncc3)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)CCc1ccncc1
• InChI: InChI=1S/C20H21F3N2O2/c21-20(22,23)17-3-1-2-16(14-17)19(27)8-12-25(13-9-19)18(26)5-4-15-6-10-24-11-7-15/h1-3,6-7,10-11,14,27H,4-5,8-9,12-13H2
• InChIKey: ZNKHSUDFZGZQID-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-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• 别名: 1-[3-(4-pyridinyl)propanoyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.205884
• LogD (pH = 7.4): 2.3207088
• Log P: 2.3224497
• 摩尔折射率: 95.6255 cm^3
• 极化性: 35.893227 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.62
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5