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

• ChemBase编号: 795255
• 分子式: C17H25Cl2N3O
• 平均质量: 358.3059
• 单一同位素质量: 357.1374678
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)Cc1c(Cl)ccc(c1Cl)O
• InChI: InChI=1S/C17H25Cl2N3O/c1-20-6-4-13(5-7-20)22-10-8-21(9-11-22)12-14-15(18)2-3-16(23)17(14)19/h2-3,13,23H,4-12H2,1H3
• InChIKey: NENXXTQXYXFXGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.423864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.364239
• LogD (pH = 7.4): 1.1229975
• Log P: 1.3419279
• 摩尔折射率: 97.6924 cm^3
• 极化性: 38.068275 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.18
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 3