2-ethyl-4-[2-(2-methoxy-4-methylphenoxy)ethyl]-1-(propan-2-yl)piperazine

• ChemBase编号: 745653
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: N1(C(CN(CC1)CCOc1c(cc(cc1)C)OC)CC)C(C)C
• Canonical SMILES: CCC1CN(CCOc2ccc(cc2OC)C)CCN1C(C)C
• InChI: InChI=1S/C19H32N2O2/c1-6-17-14-20(9-10-21(17)15(2)3)11-12-23-18-8-7-16(4)13-19(18)22-5/h7-8,13,15,17H,6,9-12,14H2,1-5H3
• InChIKey: PRCGGWSDDXOAHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-[2-(2-methoxy-4-methylphenoxy)ethyl]-1-(propan-2-yl)piperazine
• IUPAC传统名: 2-ethyl-1-isopropyl-4-[2-(2-methoxy-4-methylphenoxy)ethyl]piperazine
• 别名: 2-ethyl-1-isopropyl-4-[2-(2-methoxy-4-methylphenoxy)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4507148
• LogD (pH = 7.4): 1.929101
• Log P: 3.7495692
• 摩尔折射率: 96.205 cm^3
• 极化性: 37.88375 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7