2-(1,4-dimethylpiperazin-2-yl)-1-{4-[(3-hydroxyphenyl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 339522
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C(=O)(CC1N(CCN(C1)C)C)N1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: CN1CCN(C(C1)CC(=O)N1CCN(CC1)Cc1cccc(c1)O)C
• InChI: InChI=1S/C19H30N4O2/c1-20-6-7-21(2)17(15-20)13-19(25)23-10-8-22(9-11-23)14-16-4-3-5-18(24)12-16/h3-5,12,17,24H,6-11,13-15H2,1-2H3
• InChIKey: AJAZHZGXLZCRGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,4-dimethylpiperazin-2-yl)-1-{4-[(3-hydroxyphenyl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(1,4-dimethylpiperazin-2-yl)-1-{4-[(3-hydroxyphenyl)methyl]piperazin-1-yl}ethanone
• 别名: 3-({4-[(1,4-dimethylpiperazin-2-yl)acetyl]piperazin-1-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.469077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1659205
• LogD (pH = 7.4): -0.48069513
• Log P: 0.45601934
• 摩尔折射率: 100.7516 cm^3
• 极化性: 39.20042 Å^3
• 极化表面积: 50.26 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: 5
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.28
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 4