[(3R,4R)-1-[(4-ethylphenyl)methyl]-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 853935
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO)Cc1ccc(cc1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)Cc1ccc(cc1)CC
• InChI: InChI=1S/C21H34N2O2/c1-2-17-3-5-18(6-4-17)11-23-13-20(21(14-23)16-25)12-22-9-7-19(15-24)8-10-22/h3-6,19-21,24-25H,2,7-16H2,1H3/t20-,21-/m1/s1
• InChIKey: YWNIRXPUDPJDOB-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.140965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8325603
• LogD (pH = 7.4): -1.1757032
• Log P: 1.7055389
• 摩尔折射率: 104.656 cm^3
• 极化性: 40.7176 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: 1.79
• LOG S: -2.25
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7