4-[4-({4-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)piperazin-1-yl]phenol

• ChemBase编号: 470850
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: N1(c2ccc(cc2)O)CCN(Cc2ccc(OCC(CN3CCCCC3)O)cc2)CC1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccc(cc1)CN1CCN(CC1)c1ccc(cc1)O
• InChI: InChI=1S/C25H35N3O3/c29-23-8-6-22(7-9-23)28-16-14-27(15-17-28)18-21-4-10-25(11-5-21)31-20-24(30)19-26-12-2-1-3-13-26/h4-11,24,29-30H,1-3,12-20H2
• InChIKey: AZGHXIJECIWEPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({4-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)piperazin-1-yl]phenol
• IUPAC传统名: 4-[4-({4-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)piperazin-1-yl]phenol
• 别名: 4-(4-{4-[2-hydroxy-3-(1-piperidinyl)propoxy]benzyl}-1-piperazinyl)phenol

理论计算性质

JChem

• Acid pKa: 10.313762
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8552727
• LogD (pH = 7.4): 1.5184081
• Log P: 3.2246795
• 摩尔折射率: 125.717 cm^3
• 极化性: 48.498436 Å^3
• 极化表面积: 59.41 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: 5
• 质子供体: 2
• Log P: 3.04
• LOG S: -3.22
• 极化表面积: 59.41 Å^2
• 可自由旋转的化学键: 8