(3R,4R)-1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase编号: 521016
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1([nH]c2c(c1C)cccc2C)CN1C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1[nH]c2c(c1C)cccc2C
• InChI: InChI=1S/C21H31N3O2/c1-14-4-3-5-17-15(2)18(22-21(14)17)12-23-9-8-19(20(26)13-23)24-10-6-16(25)7-11-24/h3-5,16,19-20,22,25-26H,6-13H2,1-2H3/t19-,20-/m1/s1
• InChIKey: NSTAOVLBMIBRHK-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-[(3,7-dimethyl-1H-indol-2-yl)methyl]-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.177292
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8242855
• LogD (pH = 7.4): -0.4725266
• Log P: 1.6148195
• 摩尔折射率: 105.9196 cm^3
• 极化性: 42.170914 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.62
• LOG S: -2.54
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 3