methyl 4-({4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl}methyl)benzoate

• ChemBase编号: 756888
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: N1(C(=O)CN(Cc2ccc(C(=O)OC)cc2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCN(C(=O)C1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H21FN2O3/c1-26-20(25)17-7-5-15(6-8-17)12-22-9-10-23(19(24)14-22)13-16-3-2-4-18(21)11-16/h2-8,11H,9-10,12-14H2,1H3
• InChIKey: ZBVQSPWKUCUTSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl}methyl)benzoate
• 别名: methyl 4-{[4-(3-fluorobenzyl)-3-oxo-1-piperazinyl]methyl}benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2096019
• LogD (pH = 7.4): 2.7195928
• Log P: 2.7321625
• 摩尔折射率: 97.1862 cm^3
• 极化性: 37.059525 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.03
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6