6-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)pyridin-3-ol

• ChemBase编号: 830008
• 分子式: C20H21F3N2O2
• 平均质量: 378.3881496
• 单一同位素质量: 378.15551258
• SMILES: N1(C(=O)c2ncc(cc2)O)CC(CCc2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: Oc1ccc(nc1)C(=O)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H21F3N2O2/c21-20(22,23)16-5-1-3-14(11-16)6-7-15-4-2-10-25(13-15)19(27)18-9-8-17(26)12-24-18/h1,3,5,8-9,11-12,15,26H,2,4,6-7,10,13H2
• InChIKey: BILLBJCGEFCWKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)pyridin-3-ol
• IUPAC传统名: 6-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)pyridin-3-ol
• 别名: 6-[(3-{2-[3-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)carbonyl]-3-pyridinol

理论计算性质

JChem

• Acid pKa: 7.8232603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2499485
• LogD (pH = 7.4): 4.116175
• Log P: 4.2519794
• 摩尔折射率: 96.2661 cm^3
• 极化性: 35.617626 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: 3.88
• LOG S: -5.27
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5