[(3R,4R)-4-(piperidin-1-ylmethyl)-1-{[4-(propan-2-yl)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 352088
• 分子式: C21H34N2O
• 平均质量: 330.50746
• 单一同位素质量: 330.26711372
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)Cc1ccc(cc1)C(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H34N2O/c1-17(2)19-8-6-18(7-9-19)12-23-14-20(21(15-23)16-24)13-22-10-4-3-5-11-22/h6-9,17,20-21,24H,3-5,10-16H2,1-2H3/t20-,21-/m1/s1
• InChIKey: HTIIDAJJAXOJCA-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-{[4-(propan-2-yl)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(4-isopropylphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(4-isopropylbenzyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5316834
• LogD (pH = 7.4): -4.3261304E-4
• Log P: 3.0642638
• 摩尔折射率: 102.8043 cm^3
• 极化性: 40.124477 Å^3
• 极化表面积: 26.71 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: 1
• Log P: 3.31
• LOG S: -3.43
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6