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

• ChemBase编号: 577383
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO)Cc1cc(ccc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)Cc1cccc(c1)C
• InChI: InChI=1S/C20H32N2O2/c1-16-3-2-4-18(9-16)10-22-12-19(20(13-22)15-24)11-21-7-5-17(14-23)6-8-21/h2-4,9,17,19-20,23-24H,5-8,10-15H2,1H3/t19-,20-/m1/s1
• InChIKey: ZRWIXGYAKNUIKL-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]methanol
• 别名: (1-{[(3R*,4R*)-4-(hydroxymethyl)-1-(3-methylbenzyl)pyrrolidin-3-yl]methyl}piperidin-4-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): -4.34308
• LogD (pH = 7.4): -1.7022371
• Log P: 1.2609702
• 摩尔折射率: 100.055 cm^3
• 极化性: 38.874027 Å^3
• 极化表面积: 46.94 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: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -1.69
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6