4-[(2-chloro-4,6-dimethoxyphenyl)methyl]-1-cyclopentylpiperazin-2-one

• ChemBase编号: 337225
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: c1(c(cc(cc1OC)OC)Cl)CN1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: COc1cc(Cl)c(c(c1)OC)CN1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C18H25ClN2O3/c1-23-14-9-16(19)15(17(10-14)24-2)11-20-7-8-21(18(22)12-20)13-5-3-4-6-13/h9-10,13H,3-8,11-12H2,1-2H3
• InChIKey: OYTSAEPURZMBOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chloro-4,6-dimethoxyphenyl)methyl]-1-cyclopentylpiperazin-2-one
• IUPAC传统名: 4-[(2-chloro-4,6-dimethoxyphenyl)methyl]-1-cyclopentylpiperazin-2-one
• 别名: 4-(2-chloro-4,6-dimethoxybenzyl)-1-cyclopentylpiperazin-2-one

理论计算性质

JChem

• Log P: 2.5049145
• 摩尔折射率: 94.4763 cm^3
• 极化性: 36.94903 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.423071
• LogD (pH = 7.4): 2.503782

Provided by Chembridge

• Log P: 3.1
• LOG S: -4.42
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0