[2-({4-[(3,5-dichloropyridin-4-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol

• ChemBase编号: 327849
• 分子式: C18H21Cl2N3O
• 平均质量: 366.28484
• 单一同位素质量: 365.10616767
• SMILES: c1(CN2CCN(Cc3c(CO)cccc3)CC2)c(Cl)cncc1Cl
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C18H21Cl2N3O/c19-17-9-21-10-18(20)16(17)12-23-7-5-22(6-8-23)11-14-3-1-2-4-15(14)13-24/h1-4,9-10,24H,5-8,11-13H2
• InChIKey: SHYSGIRZYLSNGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({4-[(3,5-dichloropyridin-4-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• IUPAC传统名: [2-({4-[(3,5-dichloropyridin-4-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• 别名: [2-({4-[(3,5-dichloropyridin-4-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70735955
• LogD (pH = 7.4): 2.3490999
• Log P: 2.7093024
• 摩尔折射率: 99.532 cm^3
• 极化性: 38.624214 Å^3
• 极化表面积: 39.6 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: 1
• Log P: 1.65
• LOG S: -2.27
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5