methyl 3-(cyclobutylmethoxy)-5-(4-methyl-3-oxopiperazine-1-carbonyl)benzoate

• ChemBase编号: 467360
• 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)CC(=O)N(CC1)C
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N1CCN(C(=O)C1)C
• InChI: InChI=1S/C19H24N2O5/c1-20-6-7-21(11-17(20)22)18(23)14-8-15(19(24)25-2)10-16(9-14)26-12-13-4-3-5-13/h8-10,13H,3-7,11-12H2,1-2H3
• InChIKey: GGFJCGPVZJFIAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-(4-methyl-3-oxopiperazine-1-carbonyl)benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-(4-methyl-3-oxopiperazine-1-carbonyl)benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-[(4-methyl-3-oxo-1-piperazinyl)carbonyl]benzoate

理论计算性质

JChem

• Acid pKa: 18.485413
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2890577
• LogD (pH = 7.4): 1.2890577
• Log P: 1.2890577
• 摩尔折射率: 95.6925 cm^3
• 极化性: 36.486374 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: 1.62
• LOG S: -3.21
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6