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

• ChemBase编号: 618839
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)CN(Cc2ccc(C(=O)OC)cc2)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C21H24N2O4/c1-26-19-5-3-4-17(12-19)14-23-11-10-22(15-20(23)24)13-16-6-8-18(9-7-16)21(25)27-2/h3-9,12H,10-11,13-15H2,1-2H3
• InChIKey: HBNMRLCFFDNXBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.881609
• LogD (pH = 7.4): 2.4180577
• Log P: 2.4317894
• 摩尔折射率: 103.433 cm^3
• 极化性: 39.90868 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.0
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7