methyl 3-(cyclobutylmethoxy)-5-(3-oxopiperazine-1-carbonyl)benzoate

• ChemBase编号: 749040
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: N1(C(=O)c2cc(C(=O)OC)cc(c2)OCC2CCC2)CC(=O)NCC1
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C18H22N2O5/c1-24-18(23)14-7-13(17(22)20-6-5-19-16(21)10-20)8-15(9-14)25-11-12-3-2-4-12/h7-9,12H,2-6,10-11H2,1H3,(H,19,21)
• InChIKey: CPSQPYSNPZFSMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-(3-oxopiperazine-1-carbonyl)benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-(3-oxopiperazine-1-carbonyl)benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-[(3-oxo-1-piperazinyl)carbonyl]benzoate

理论计算性质

Provided by Chembridge

• LOG S: -2.21
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.57

JChem

• 摩尔折射率: 90.7958 cm^3
• 极化性: 34.65592 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.112436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0653816
• LogD (pH = 7.4): 1.0653809
• Log P: 1.0653816