1-(3-chlorophenyl)-4-{[3-(2-hydroxyethoxy)phenyl]methyl}-5-methylpiperazin-2-one

• ChemBase编号: 639011
• 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)Cc1cc(OCCO)ccc1)c1cc(Cl)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CC(=O)N(CC1C)c1cccc(c1)Cl
• InChI: InChI=1S/C20H23ClN2O3/c1-15-12-23(18-6-3-5-17(21)11-18)20(25)14-22(15)13-16-4-2-7-19(10-16)26-9-8-24/h2-7,10-11,15,24H,8-9,12-14H2,1H3
• InChIKey: NUBILQJKOVEISW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-{[3-(2-hydroxyethoxy)phenyl]methyl}-5-methylpiperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-{[3-(2-hydroxyethoxy)phenyl]methyl}-5-methylpiperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-[3-(2-hydroxyethoxy)benzyl]-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.100517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1006832
• LogD (pH = 7.4): 2.6767015
• Log P: 2.6923153
• 摩尔折射率: 102.0886 cm^3
• 极化性: 39.810593 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: 2.78
• LOG S: -4.31
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6