4-(4-{[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 827017
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C[C@H](C[C@@H](C1)CO)CN(C)C)Cc1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C21H32N2O2/c1-21(2,25)10-9-17-5-7-18(8-6-17)13-23-14-19(12-22(3)4)11-20(15-23)16-24/h5-8,19-20,24-25H,11-16H2,1-4H3/t19-,20+/m1/s1
• InChIKey: VAUIMBSWZROTGY-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(4-{[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
• 别名: 4-(4-{[(3R*,5S*)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.707767
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5205946
• LogD (pH = 7.4): -1.0320894
• Log P: 1.817103
• 摩尔折射率: 102.5773 cm^3
• 极化性: 40.417606 Å^3
• 极化表面积: 46.94 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: 1.91
• LOG S: -2.68
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7