3-(piperidin-1-ylmethyl)-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-ol

• ChemBase编号: 325076
• 分子式: C18H25F3N2O
• 平均质量: 342.3991096
• 单一同位素质量: 342.19189809
• SMILES: C(c1cc(CN2CC(CN3CCCCC3)(CC2)O)ccc1)(F)(F)F
• Canonical SMILES: OC1(CCN(C1)Cc1cccc(c1)C(F)(F)F)CN1CCCCC1
• InChI: InChI=1S/C18H25F3N2O/c19-18(20,21)16-6-4-5-15(11-16)12-23-10-7-17(24,14-23)13-22-8-2-1-3-9-22/h4-6,11,24H,1-3,7-10,12-14H2
• InChIKey: NLRRKQBKPKCXDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidin-1-ylmethyl)-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-ol
• IUPAC传统名: 3-(piperidin-1-ylmethyl)-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-ol
• 别名: 3-(piperidin-1-ylmethyl)-1-[3-(trifluoromethyl)benzyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.0018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4135498
• LogD (pH = 7.4): 0.42690566
• Log P: 2.8433702
• 摩尔折射率: 89.484 cm^3
• 极化性: 33.780807 Å^3
• 极化表面积: 26.71 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: 3.01
• LOG S: -3.26
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5