(4-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}phenyl)methanol

• ChemBase编号: 320626
• 分子式: C20H20F3NO3
• 平均质量: 379.3729096
• 单一同位素质量: 379.13952817
• SMILES: C(c1cc(OC2CCN(C(=O)c3ccc(cc3)CO)CC2)ccc1)(F)(F)F
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H20F3NO3/c21-20(22,23)16-2-1-3-18(12-16)27-17-8-10-24(11-9-17)19(26)15-6-4-14(13-25)5-7-15/h1-7,12,17,25H,8-11,13H2
• InChIKey: LFQJYRONCABEPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}phenyl)methanol
• IUPAC传统名: (4-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}phenyl)methanol
• 别名: [4-({4-[3-(trifluoromethyl)phenoxy]-1-piperidinyl}carbonyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.891487
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.033948
• LogD (pH = 7.4): 3.0339482
• Log P: 3.0339482
• 摩尔折射率: 95.7036 cm^3
• 极化性: 35.441593 Å^3
• 极化表面积: 49.77 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: 2.5
• LOG S: -4.1
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5