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

• ChemBase编号: 361474
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1([C@H]2[C@@H](CN(Cc3c(OCC=C)cccc3)CC2)O)CCC(CC1)O
• Canonical SMILES: C=CCOc1ccccc1CN1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O
• InChI: InChI=1S/C20H30N2O3/c1-2-13-25-20-6-4-3-5-16(20)14-21-10-9-18(19(24)15-21)22-11-7-17(23)8-12-22/h2-6,17-19,23-24H,1,7-15H2/t18-,19-/m1/s1
• InChIKey: IDFYRZXQYRXNJM-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.177853
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9512284
• LogD (pH = 7.4): -0.7787019
• Log P: 1.1427922
• 摩尔折射率: 100.4991 cm^3
• 极化性: 39.376736 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -1.04
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6