4-chloro-2-[3-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]phenol

• ChemBase编号: 841172
• 分子式: C13H17ClN2O3
• 平均质量: 284.73868
• 单一同位素质量: 284.09277009
• SMILES: C(=O)(c1c(ccc(c1)Cl)O)N1CC(N(CC1)C)CO
• Canonical SMILES: OCC1CN(CCN1C)C(=O)c1cc(Cl)ccc1O
• InChI: InChI=1S/C13H17ClN2O3/c1-15-4-5-16(7-10(15)8-17)13(19)11-6-9(14)2-3-12(11)18/h2-3,6,10,17-18H,4-5,7-8H2,1H3
• InChIKey: HSHJDGPFPWFCBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-[3-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]phenol
• IUPAC传统名: 4-chloro-2-[3-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]phenol
• 别名: 4-chloro-2-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 7.680907
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3335698
• LogD (pH = 7.4): 1.1863525
• Log P: 1.2148939
• 摩尔折射率: 73.7281 cm^3
• 极化性: 28.157099 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -1.96
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 2