1-{[(3R,4R)-1-(2,2-diphenylethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 712912
• 分子式: C25H34N2O2
• 平均质量: 394.54966
• 单一同位素质量: 394.26202834
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCC(CC1)O)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H34N2O2/c28-19-23-17-27(16-22(23)15-26-13-11-24(29)12-14-26)18-25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,22-25,28-29H,11-19H2/t22-,23-/m1/s1
• InChIKey: XWDFXQAQACFBFA-DHIUTWEWSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-1-(2,2-diphenylethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-1-(2,2-diphenylethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[(3R*,4R*)-1-(2,2-diphenylethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.9815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.64882
• LogD (pH = 7.4): -1.4036078
• Log P: 2.0743861
• 摩尔折射率: 119.5174 cm^3
• 极化性: 46.649002 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -2.79
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7