4-[(5-chloro-2,4-dimethoxyphenyl)methyl]-2-ethyl-1-(propan-2-yl)piperazine

• ChemBase编号: 511563
• 分子式: C18H29ClN2O2
• 平均质量: 340.88806
• 单一同位素质量: 340.19175586
• SMILES: N1(C(CN(Cc2c(cc(c(c2)Cl)OC)OC)CC1)CC)C(C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1cc(Cl)c(cc1OC)OC
• InChI: InChI=1S/C18H29ClN2O2/c1-6-15-12-20(7-8-21(15)13(2)3)11-14-9-16(19)18(23-5)10-17(14)22-4/h9-10,13,15H,6-8,11-12H2,1-5H3
• InChIKey: QTZVNEJTGUPMCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-chloro-2,4-dimethoxyphenyl)methyl]-2-ethyl-1-(propan-2-yl)piperazine
• IUPAC传统名: 4-[(5-chloro-2,4-dimethoxyphenyl)methyl]-2-ethyl-1-isopropylpiperazine
• 别名: 4-(5-chloro-2,4-dimethoxybenzyl)-2-ethyl-1-isopropylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.51714027
• LogD (pH = 7.4): 2.06404
• Log P: 3.7629447
• 摩尔折射率: 96.4922 cm^3
• 极化性: 37.97633 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 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: -3.38
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6