[3-(2-phenoxyethyl)-1-(4,4,4-trifluorobutyl)piperidin-3-yl]methanol

• ChemBase编号: 521365
• 分子式: C18H26F3NO2
• 平均质量: 345.3997496
• 单一同位素质量: 345.19156374
• SMILES: C(F)(F)(F)CCCN1CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)CCCC(F)(F)F)CCOc1ccccc1
• InChI: InChI=1S/C18H26F3NO2/c19-18(20,21)9-5-12-22-11-4-8-17(14-22,15-23)10-13-24-16-6-2-1-3-7-16/h1-3,6-7,23H,4-5,8-15H2
• InChIKey: DGJVCCKQJFWQPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-phenoxyethyl)-1-(4,4,4-trifluorobutyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(2-phenoxyethyl)-1-(4,4,4-trifluorobutyl)piperidin-3-yl]methanol
• 别名: [3-(2-phenoxyethyl)-1-(4,4,4-trifluorobutyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.0672865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38650063
• LogD (pH = 7.4): 2.1117938
• Log P: 3.3588405
• 摩尔折射率: 88.221 cm^3
• 极化性: 33.70691 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.73
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7