(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{[2-(2-phenylethynyl)phenyl]methyl}piperidin-3-ol

• ChemBase编号: 761811
• 分子式: C25H30N2O2
• 平均质量: 390.5179
• 单一同位素质量: 390.23072821
• SMILES: C(#Cc1ccccc1)c1c(CN2C[C@H]([C@H](N3CCC(CC3)O)CC2)O)cccc1
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1ccccc1C#Cc1ccccc1
• InChI: InChI=1S/C25H30N2O2/c28-23-12-16-27(17-13-23)24-14-15-26(19-25(24)29)18-22-9-5-4-8-21(22)11-10-20-6-2-1-3-7-20/h1-9,23-25,28-29H,12-19H2/t24-,25-/m1/s1
• InChIKey: HYQLYRNUPFKESE-JWQCQUIFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{[2-(2-phenylethynyl)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{[2-(2-phenylethynyl)phenyl]methyl}piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-[2-(phenylethynyl)benzyl]-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.177859
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5713925
• LogD (pH = 7.4): 0.72945535
• Log P: 2.690283
• 摩尔折射率: 112.7098 cm^3
• 极化性: 45.602974 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.04
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5