[(3R,4R)-4-(piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 387793
• 分子式: C19H25F3N2O2
• 平均质量: 370.4092096
• 单一同位素质量: 370.18681271
• SMILES: N1(C(=O)c2ccc(C(F)(F)F)cc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O2/c20-19(21,22)17-6-4-14(5-7-17)18(26)24-11-15(16(12-24)13-25)10-23-8-2-1-3-9-23/h4-7,15-16,25H,1-3,8-13H2/t15-,16-/m1/s1
• InChIKey: DATZGOCXPNYSBU-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2717808
• LogD (pH = 7.4): 0.1563569
• Log P: 2.0536988
• 摩尔折射率: 94.9163 cm^3
• 极化性: 35.173782 Å^3
• 极化表面积: 43.78 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: 1.63
• LOG S: -3.29
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5