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

• ChemBase编号: 851306
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO)Cc1ccc(cc1)OC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H32N2O3/c1-25-20-4-2-16(3-5-20)10-22-12-18(19(13-22)15-24)11-21-8-6-17(14-23)7-9-21/h2-5,17-19,23-24H,6-15H2,1H3/t18-,19-/m1/s1
• InChIKey: QAQZTWMNAYGTSX-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]methanol
• 别名: (1-{[(3R*,4R*)-4-(hydroxymethyl)-1-(4-methoxybenzyl)pyrrolidin-3-yl]methyl}piperidin-4-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): -4.7107463
• LogD (pH = 7.4): -2.0710783
• Log P: 0.58987755
• 摩尔折射率: 101.477 cm^3
• 极化性: 39.61721 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 0.71
• LOG S: -1.34
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7