2-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)pyridin-3-ol

• ChemBase编号: 585373
• 分子式: C20H21F3N2O2
• 平均质量: 378.3881496
• 单一同位素质量: 378.15551258
• SMILES: C(=O)(c1ncccc1O)N1CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: Oc1cccnc1C(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H21F3N2O2/c21-20(22,23)16-7-2-1-6-15(16)10-9-14-5-4-12-25(13-14)19(27)18-17(26)8-3-11-24-18/h1-3,6-8,11,14,26H,4-5,9-10,12-13H2
• InChIKey: CSOQVGJMCHVSPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)pyridin-3-ol
• IUPAC传统名: 2-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)pyridin-3-ol
• 别名: 2-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)carbonyl]-3-pyridinol

理论计算性质

JChem

• Acid pKa: 7.523165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8979254
• LogD (pH = 7.4): 4.6653824
• Log P: 4.9019794
• 摩尔折射率: 96.2661 cm^3
• 极化性: 35.62043 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: 4.25
• LOG S: -5.59
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5