1-{[4-(2-aminoethyl)phenyl]methyl}-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 374025
• 分子式: C21H25F3N2O
• 平均质量: 378.4312096
• 单一同位素质量: 378.19189809
• SMILES: C(c1cc(C2(CCN(CC2)Cc2ccc(cc2)CCN)O)ccc1)(F)(F)F
• Canonical SMILES: NCCc1ccc(cc1)CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N2O/c22-21(23,24)19-3-1-2-18(14-19)20(27)9-12-26(13-10-20)15-17-6-4-16(5-7-17)8-11-25/h1-7,14,27H,8-13,15,25H2
• InChIKey: HSSQCGILMYJBJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(2-aminoethyl)phenyl]methyl}-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-{[4-(2-aminoethyl)phenyl]methyl}-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[4-(2-aminoethyl)benzyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.931689
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.8173883
• LogD (pH = 7.4): -0.3876158
• Log P: 3.173222
• 摩尔折射率: 102.0293 cm^3
• 极化性: 38.444447 Å^3
• 极化表面积: 49.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.05
• LOG S: -2.7
• 极化表面积: 49.49 Å^2
• 可自由旋转的化学键: 6