(3R,4R)-1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase编号: 349671
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2ccc(C#CCCO)cc2)O)CCC(CC1)O
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O
• InChI: InChI=1S/C21H30N2O3/c24-14-2-1-3-17-4-6-18(7-5-17)15-22-11-10-20(21(26)16-22)23-12-8-19(25)9-13-23/h4-7,19-21,24-26H,2,8-16H2/t20-,21-/m1/s1
• InChIKey: ZBAZHBLFJKSAAM-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-[4-(4-hydroxy-1-butyn-1-yl)benzyl]-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• 极化表面积: 67.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.161611
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.7942529
• LogD (pH = 7.4): -1.4416591
• Log P: 0.5643691
• 摩尔折射率: 102.076 cm^3
• 极化性: 40.293888 Å^3

Provided by Chembridge

• 极化表面积: 67.17 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3
• Log P: 0.02
• LOG S: -1.94