1-{2-hydroxy-3-[2-methoxy-4-(piperidin-1-ylmethyl)phenoxy]propyl}piperidin-4-ol

• ChemBase编号: 744697
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: N1(CC(COc2c(cc(CN3CCCCC3)cc2)OC)O)CCC(CC1)O
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCC(CC1)O)O)CN1CCCCC1
• InChI: InChI=1S/C21H34N2O4/c1-26-21-13-17(14-22-9-3-2-4-10-22)5-6-20(21)27-16-19(25)15-23-11-7-18(24)8-12-23/h5-6,13,18-19,24-25H,2-4,7-12,14-16H2,1H3
• InChIKey: YSUOPLTYOGYSCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-hydroxy-3-[2-methoxy-4-(piperidin-1-ylmethyl)phenoxy]propyl}piperidin-4-ol
• IUPAC传统名: 1-{2-hydroxy-3-[2-methoxy-4-(piperidin-1-ylmethyl)phenoxy]propyl}piperidin-4-ol
• 别名: 1-{2-hydroxy-3-[2-methoxy-4-(piperidin-1-ylmethyl)phenoxy]propyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.04573
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.2714224
• LogD (pH = 7.4): -0.73395497
• Log P: 1.1560353
• 摩尔折射率: 107.375 cm^3
• 极化性: 42.136314 Å^3
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.32
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 8