2,4-dichloro-3-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)phenol

• ChemBase编号: 405785
• 分子式: C18H21Cl2N3O
• 平均质量: 366.28484
• 单一同位素质量: 365.10616767
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1c(Cl)ccc(c1Cl)O
• InChI: InChI=1S/C18H21Cl2N3O/c1-13-3-2-6-21-16(13)12-23-9-7-22(8-10-23)11-14-15(19)4-5-17(24)18(14)20/h2-6,24H,7-12H2,1H3
• InChIKey: NSJAOXKDZGZTDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dichloro-3-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)phenol
• IUPAC传统名: 2,4-dichloro-3-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)phenol
• 别名: 2,4-dichloro-3-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 7.475275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.462995
• LogD (pH = 7.4): 3.3675642
• Log P: 3.414567
• 摩尔折射率: 99.216 cm^3
• 极化性: 38.519833 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -0.86
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4