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

• ChemBase编号: 728187
• 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)Cl)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCN(C[C@@H]1c1ccccc1)C)Cl
• InChI: InChI=1S/C20H25ClN2O2/c1-22-9-10-23(18(14-22)15-7-5-4-6-8-15)13-16-11-17(21)20(25-3)12-19(16)24-2/h4-8,11-12,18H,9-10,13-14H2,1-3H3/t18-/m1/s1
• InChIKey: ZFQLTXBKTBAHDW-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(5-chloro-2,4-dimethoxyphenyl)methyl]-4-methyl-2-phenylpiperazine
• IUPAC传统名: (2S)-1-[(5-chloro-2,4-dimethoxyphenyl)methyl]-4-methyl-2-phenylpiperazine
• 别名: (2S)-1-(5-chloro-2,4-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): 1.4435534
• LogD (pH = 7.4): 3.1971598
• Log P: 3.8347044
• 摩尔折射率: 102.6648 cm^3
• 极化性: 40.203255 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: 2.83
• LOG S: -3.24
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5