2-({[(3R,4R)-1-[1-(3,5-dimethylphenyl)piperidin-4-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 403698
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)C)C1CCN(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C1CCN(CC1)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C22H37N3O2/c1-17-10-18(2)12-22(11-17)24-6-4-21(5-7-24)25-14-19(20(15-25)16-27)13-23(3)8-9-26/h10-12,19-21,26-27H,4-9,13-16H2,1-3H3/t19-,20-/m1/s1
• InChIKey: DXHPMOAVGCMNFA-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-[1-(3,5-dimethylphenyl)piperidin-4-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-[1-(3,5-dimethylphenyl)piperidin-4-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-[1-(3,5-dimethylphenyl)piperidin-4-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.1961565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1560035
• LogD (pH = 7.4): -1.7646593
• Log P: 1.4990824
• 摩尔折射率: 114.1832 cm^3
• 极化性: 43.619686 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: 2.01
• LOG S: -2.65
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 7