1-(2-chlorophenyl)-4-{[4-(2-hydroxyethoxy)phenyl]methyl}-5-methylpiperazin-2-one

• ChemBase编号: 838598
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: N1(C(=O)CN(C(C1)C)Cc1ccc(cc1)OCCO)c1c(Cl)cccc1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CC(=O)N(CC1C)c1ccccc1Cl
• InChI: InChI=1S/C20H23ClN2O3/c1-15-12-23(19-5-3-2-4-18(19)21)20(25)14-22(15)13-16-6-8-17(9-7-16)26-11-10-24/h2-9,15,24H,10-14H2,1H3
• InChIKey: TUXDEQUQMPBDKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-4-{[4-(2-hydroxyethoxy)phenyl]methyl}-5-methylpiperazin-2-one
• IUPAC传统名: 1-(2-chlorophenyl)-4-{[4-(2-hydroxyethoxy)phenyl]methyl}-5-methylpiperazin-2-one
• 别名: 1-(2-chlorophenyl)-4-[4-(2-hydroxyethoxy)benzyl]-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.100405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4783494
• LogD (pH = 7.4): 2.6888475
• Log P: 2.6923153
• 摩尔折射率: 102.0886 cm^3
• 极化性: 39.823418 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6