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

• ChemBase编号: 475248
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: c1(c(c(CN2CCN(c3c(cncc3)C)CC2)ccc1OC)Cl)OC
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H24ClN3O2/c1-14-12-21-7-6-16(14)23-10-8-22(9-11-23)13-15-4-5-17(24-2)19(25-3)18(15)20/h4-7,12H,8-11,13H2,1-3H3
• InChIKey: FPGHWANDSONKID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3127669
• LogD (pH = 7.4): 2.273968
• Log P: 3.2373335
• 摩尔折射率: 101.7648 cm^3
• 极化性: 38.856377 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: 3.29
• LOG S: -3.64
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5