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

• ChemBase编号: 322621
• 分子式: C20H32ClN3O2
• 平均质量: 381.93998
• 单一同位素质量: 381.21830496
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)C)C1CCN(c2c(Cl)cccc2)CC1
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C1CCN(CC1)c1ccccc1Cl)C
• InChI: InChI=1S/C20H32ClN3O2/c1-22(10-11-25)12-16-13-24(14-17(16)15-26)18-6-8-23(9-7-18)20-5-3-2-4-19(20)21/h2-5,16-18,25-26H,6-15H2,1H3/t16-,17-/m1/s1
• InChIKey: RXEPGNNIILSHFY-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.196155
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.5412064
• LogD (pH = 7.4): -2.0895154
• Log P: 1.0762843
• 摩尔折射率: 108.9056 cm^3
• 极化性: 41.952225 Å^3
• 极化表面积: 50.18 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: 2.05
• LOG S: -2.73
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 7