methyl 3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]benzoate

• ChemBase编号: 529828
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(C(=O)c2cc(C(=O)OC)ccc2)CC1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCN(CC1)C(=O)c1ccccc1OC
• InChI: InChI=1S/C21H22N2O5/c1-27-18-9-4-3-8-17(18)20(25)23-12-10-22(11-13-23)19(24)15-6-5-7-16(14-15)21(26)28-2/h3-9,14H,10-13H2,1-2H3
• InChIKey: HQIGPKOJWORWCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]benzoate
• IUPAC传统名: methyl 3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]benzoate
• 别名: methyl 3-{[4-(2-methoxybenzoyl)-1-piperazinyl]carbonyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.045232
• LogD (pH = 7.4): 2.0452323
• Log P: 2.0452323
• 摩尔折射率: 104.4101 cm^3
• 极化性: 39.199917 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.82
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5