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

• ChemBase编号: 853050
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: N1(C(=O)CN(Cc2cc(c(c(c2)OC)OC)Cl)CC1)C1CCCC1
• Canonical SMILES: COc1c(Cl)cc(cc1OC)CN1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C18H25ClN2O3/c1-23-16-10-13(9-15(19)18(16)24-2)11-20-7-8-21(17(22)12-20)14-5-3-4-6-14/h9-10,14H,3-8,11-12H2,1-2H3
• InChIKey: CIWOTRQNAPVSNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3827302
• LogD (pH = 7.4): 2.5031416
• Log P: 2.5049145
• 摩尔折射率: 94.4763 cm^3
• 极化性: 36.96336 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: 2.85
• LOG S: -4.21
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5