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

• ChemBase编号: 781394
• 分子式: C20H25ClN2O2
• 平均质量: 360.8777
• 单一同位素质量: 360.16045573
• SMILES: N1(C(CN(Cc2cc(c(c(c2)OC)OC)Cl)CC1)c1ccccc1)C
• Canonical SMILES: COc1c(Cl)cc(cc1OC)CN1CCN(C(C1)c1ccccc1)C
• InChI: InChI=1S/C20H25ClN2O2/c1-22-9-10-23(14-18(22)16-7-5-4-6-8-16)13-15-11-17(21)20(25-3)19(12-15)24-2/h4-8,11-12,18H,9-10,13-14H2,1-3H3
• InChIKey: FMDZTWHGAYBYJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.236356
• LogD (pH = 7.4): 3.0101395
• Log P: 3.8347044
• 摩尔折射率: 102.6648 cm^3
• 极化性: 40.21351 Å^3
• 极化表面积: 24.94 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: 3.03
• LOG S: -3.41
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5