methyl 3-{4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carbonyl}benzoate

• ChemBase编号: 848146
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: N1(C(=O)c2cc(C(=O)OC)ccc2)CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1cccc(c1)C(=O)OC
• InChI: InChI=1S/C21H22N2O5/c1-27-18-8-6-15(7-9-18)13-22-10-11-23(14-19(22)24)20(25)16-4-3-5-17(12-16)21(26)28-2/h3-9,12H,10-11,13-14H2,1-2H3
• InChIKey: OUELZZZMXMLYKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.40421
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7883849
• LogD (pH = 7.4): 1.7883849
• Log P: 1.7883849
• 摩尔折射率: 103.7621 cm^3
• 极化性: 39.406734 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -3.09
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6