2-[4-(3,5-dichloro-4-methylbenzoyl)-1-methylpiperazin-2-yl]ethan-1-ol

• ChemBase编号: 499079
• 分子式: C15H20Cl2N2O2
• 平均质量: 331.2375
• 单一同位素质量: 330.09018325
• SMILES: N1(C(=O)c2cc(c(c(c2)Cl)C)Cl)CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)C(=O)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C15H20Cl2N2O2/c1-10-13(16)7-11(8-14(10)17)15(21)19-5-4-18(2)12(9-19)3-6-20/h7-8,12,20H,3-6,9H2,1-2H3
• InChIKey: DIMHJZXPOCUJKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3,5-dichloro-4-methylbenzoyl)-1-methylpiperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(3,5-dichloro-4-methylbenzoyl)-1-methylpiperazin-2-yl]ethanol
• 别名: 2-[4-(3,5-dichloro-4-methylbenzoyl)-1-methyl-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8146576
• LogD (pH = 7.4): 2.1394215
• Log P: 2.2694933
• 摩尔折射率: 86.4586 cm^3
• 极化性: 33.025204 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.24
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3