methyl 2-[2-({4-[(2-methylphenyl)methyl]piperazin-1-yl}methyl)phenoxy]acetate

• ChemBase编号: 858019
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(Cc2c(OCC(=O)OC)cccc2)CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: COC(=O)COc1ccccc1CN1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C22H28N2O3/c1-18-7-3-4-8-19(18)15-23-11-13-24(14-12-23)16-20-9-5-6-10-21(20)27-17-22(25)26-2/h3-10H,11-17H2,1-2H3
• InChIKey: INAYEMIALUMHTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-({4-[(2-methylphenyl)methyl]piperazin-1-yl}methyl)phenoxy]acetate
• IUPAC传统名: methyl 2-[2-({4-[(2-methylphenyl)methyl]piperazin-1-yl}methyl)phenoxy]acetate
• 别名: methyl (2-{[4-(2-methylbenzyl)-1-piperazinyl]methyl}phenoxy)acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7087056
• LogD (pH = 7.4): 2.4778554
• Log P: 3.4658628
• 摩尔折射率: 107.6215 cm^3
• 极化性: 42.026676 Å^3
• 极化表面积: 42.01 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: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.67
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8