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

• ChemBase编号: 780938
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• InChI: InChI=1S/C21H34N2O3/c1-2-26-21-5-3-17(4-6-21)11-23-13-19(20(14-23)16-25)12-22-9-7-18(15-24)8-10-22/h3-6,18-20,24-25H,2,7-16H2,1H3/t19-,20-/m1/s1
• InChIKey: JTGVGECSBVRCHA-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(4-ethoxyphenyl)methyl]-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(4-ethoxyphenyl)methyl]-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(4-ethoxybenzyl)-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: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.352059
• LogD (pH = 7.4): -1.7127497
• Log P: 0.9466855
• 摩尔折射率: 106.2256 cm^3
• 极化性: 41.459717 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -1.89
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8