1-(cyclopropylmethyl)-4-[(2,4-diethoxy-3-methylphenyl)methyl]piperazine

• ChemBase编号: 592956
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: c1(c(c(c(cc1)OCC)C)OCC)CN1CCN(CC2CC2)CC1
• Canonical SMILES: CCOc1c(ccc(c1C)OCC)CN1CCN(CC1)CC1CC1
• InChI: InChI=1S/C20H32N2O2/c1-4-23-19-9-8-18(20(16(19)3)24-5-2)15-22-12-10-21(11-13-22)14-17-6-7-17/h8-9,17H,4-7,10-15H2,1-3H3
• InChIKey: ZRDIGTQJWTXIOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-[(2,4-diethoxy-3-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-(cyclopropylmethyl)-4-[(2,4-diethoxy-3-methylphenyl)methyl]piperazine
• 别名: 1-(cyclopropylmethyl)-4-(2,4-diethoxy-3-methylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3892874
• LogD (pH = 7.4): 2.0767999
• Log P: 3.454034
• 摩尔折射率: 100.0576 cm^3
• 极化性: 38.989857 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.22
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8