1-{[2-(4-methoxy-3-methylphenoxy)phenyl]methyl}-4-methylpiperazine

• ChemBase编号: 818547
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: c1(c(Oc2cc(c(cc2)OC)C)cccc1)CN1CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1C)Oc1ccccc1CN1CCN(CC1)C
• InChI: InChI=1S/C20H26N2O2/c1-16-14-18(8-9-19(16)23-3)24-20-7-5-4-6-17(20)15-22-12-10-21(2)11-13-22/h4-9,14H,10-13,15H2,1-3H3
• InChIKey: KDXFJHUXFHSYES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-methoxy-3-methylphenoxy)phenyl]methyl}-4-methylpiperazine
• IUPAC传统名: 1-{[2-(4-methoxy-3-methylphenoxy)phenyl]methyl}-4-methylpiperazine
• 别名: 1-[2-(4-methoxy-3-methylphenoxy)benzyl]-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0384256
• LogD (pH = 7.4): 2.8116534
• Log P: 3.6177995
• 摩尔折射率: 98.396 cm^3
• 极化性: 38.331882 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: 2.79
• LOG S: -2.96
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5