2-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)benzene-1,3-diol

• ChemBase编号: 853367
• 分子式: C21H22F3NO3
• 平均质量: 393.3994896
• 单一同位素质量: 393.15517823
• SMILES: C(=O)(c1c(O)cccc1O)N1CC(CCc2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: Oc1cccc(c1C(=O)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C21H22F3NO3/c22-21(23,24)16-6-1-4-14(12-16)9-10-15-5-3-11-25(13-15)20(28)19-17(26)7-2-8-18(19)27/h1-2,4,6-8,12,15,26-27H,3,5,9-11,13H2
• InChIKey: HVHKKCMKHKQEBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)benzene-1,3-diol
• IUPAC传统名: 2-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)benzene-1,3-diol
• 别名: 2-[(3-{2-[3-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)carbonyl]-1,3-benzenediol

理论计算性质

JChem

• Acid pKa: 8.023402
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.0789466
• LogD (pH = 7.4): 5.9873157
• Log P: 6.0802364
• 摩尔折射率: 100.7759 cm^3
• 极化性: 37.119316 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.5
• LOG S: -5.33
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5