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

• ChemBase编号: 632415
• 分子式: C21H25F3N2O
• 平均质量: 378.4312096
• 单一同位素质量: 378.19189809
• SMILES: C(c1cc(C2(CCN(Cc3cc(ccc3)CCN)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: NCCc1cccc(c1)CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N2O/c22-21(23,24)19-6-2-5-18(14-19)20(27)8-11-26(12-9-20)15-17-4-1-3-16(13-17)7-10-25/h1-6,13-14,27H,7-12,15,25H2
• InChIKey: FYKWOOBPGVBERF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-aminoethyl)phenyl]methyl}-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-{[3-(2-aminoethyl)phenyl]methyl}-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[3-(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): -2.837382
• LogD (pH = 7.4): -0.41146788
• Log P: 3.173222
• 摩尔折射率: 102.0293 cm^3
• 极化性: 38.44448 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