methyl 2-[2-({4-[(3-chlorophenyl)methyl]piperazin-1-yl}methyl)phenoxy]acetate

• ChemBase编号: 428047
• 分子式: C21H25ClN2O3
• 平均质量: 388.8878
• 单一同位素质量: 388.15537035
• SMILES: N1(Cc2c(OCC(=O)OC)cccc2)CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: COC(=O)COc1ccccc1CN1CCN(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H25ClN2O3/c1-26-21(25)16-27-20-8-3-2-6-18(20)15-24-11-9-23(10-12-24)14-17-5-4-7-19(22)13-17/h2-8,13H,9-12,14-16H2,1H3
• InChIKey: UPSSRPIWVWGECN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-({4-[(3-chlorophenyl)methyl]piperazin-1-yl}methyl)phenoxy]acetate
• IUPAC传统名: methyl 2-[2-({4-[(3-chlorophenyl)methyl]piperazin-1-yl}methyl)phenoxy]acetate
• 别名: methyl (2-{[4-(3-chlorobenzyl)-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): 1.4551661
• LogD (pH = 7.4): 3.1347802
• Log P: 3.5564861
• 摩尔折射率: 107.3851 cm^3
• 极化性: 42.117092 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: 2.24
• LOG S: -2.94
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8