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

• ChemBase编号: 592882
• 分子式: C20H25ClN2O2
• 平均质量: 360.8777
• 单一同位素质量: 360.16045573
• SMILES: N1([C@H](CN(CC1)C)c1ccccc1)Cc1c(cc(c(c1)OC)OC)Cl
• Canonical SMILES: COc1cc(CN2CCN(C[C@@H]2c2ccccc2)C)c(cc1OC)Cl
• InChI: InChI=1S/C20H25ClN2O2/c1-22-9-10-23(18(14-22)15-7-5-4-6-8-15)13-16-11-19(24-2)20(25-3)12-17(16)21/h4-8,11-12,18H,9-10,13-14H2,1-3H3/t18-/m1/s1
• InChIKey: OYUBFIQBOSTQMT-GOSISDBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4176277
• LogD (pH = 7.4): 3.175267
• Log P: 3.8347044
• 摩尔折射率: 102.6648 cm^3
• 极化性: 40.190617 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: 3.14
• LOG S: -3.5
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5