1-(3-chloropyridin-2-yl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine

• ChemBase编号: 777045
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: N1(c2ncccc2Cl)CCN(Cc2c(cc(cc2)OC)OC)CC1
• Canonical SMILES: COc1cc(OC)ccc1CN1CCN(CC1)c1ncccc1Cl
• InChI: InChI=1S/C18H22ClN3O2/c1-23-15-6-5-14(17(12-15)24-2)13-21-8-10-22(11-9-21)18-16(19)4-3-7-20-18/h3-7,12H,8-11,13H2,1-2H3
• InChIKey: PCMSIJAGWRFCIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloropyridin-2-yl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine
• IUPAC传统名: 1-(3-chloropyridin-2-yl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine
• 别名: 1-(3-chloropyridin-2-yl)-4-(2,4-dimethoxybenzyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4670596
• LogD (pH = 7.4): 3.286499
• Log P: 3.3183696
• 摩尔折射率: 97.0371 cm^3
• 极化性: 37.089214 Å^3
• 极化表面积: 37.83 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: 3.17
• LOG S: -3.44
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5