methyl 3-(cyclobutylmethoxy)-5-(2-methyl-3-oxopiperazine-1-carbonyl)benzoate

• ChemBase编号: 739301
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: N1(C(=O)c2cc(C(=O)OC)cc(c2)OCC2CCC2)C(C(=O)NCC1)C
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N1CCNC(=O)C1C
• InChI: InChI=1S/C19H24N2O5/c1-12-17(22)20-6-7-21(12)18(23)14-8-15(19(24)25-2)10-16(9-14)26-11-13-4-3-5-13/h8-10,12-13H,3-7,11H2,1-2H3,(H,20,22)
• InChIKey: GZLLQDNTUOGVBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-(2-methyl-3-oxopiperazine-1-carbonyl)benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-(2-methyl-3-oxopiperazine-1-carbonyl)benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-[(2-methyl-3-oxo-1-piperazinyl)carbonyl]benzoate

理论计算性质

JChem

• Acid pKa: 13.153573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6341459
• LogD (pH = 7.4): 1.6341453
• Log P: 1.634146
• 摩尔折射率: 95.2897 cm^3
• 极化性: 36.486347 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.73
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6