4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-phenylpiperazin-2-one

• ChemBase编号: 761482
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: N1(C(=O)CN(Cc2cc(c(c(c2)OC)OC)Cl)CC1)c1ccccc1
• Canonical SMILES: COc1c(Cl)cc(cc1OC)CN1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C19H21ClN2O3/c1-24-17-11-14(10-16(20)19(17)25-2)12-21-8-9-22(18(23)13-21)15-6-4-3-5-7-15/h3-7,10-11H,8-9,12-13H2,1-2H3
• InChIKey: JZCOCLQKIJOTPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-phenylpiperazin-2-one
• 别名: 4-(3-chloro-4,5-dimethoxybenzyl)-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.53286
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7229009
• LogD (pH = 7.4): 2.8069866
• Log P: 2.808171
• 摩尔折射率: 97.8407 cm^3
• 极化性: 38.052296 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.51
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5