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

• ChemBase编号: 660827
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C(=O)(c1cc(C(=O)OC)cc(c1)OCC1CCC1)N1CCN(CC1)C
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C19H26N2O4/c1-20-6-8-21(9-7-20)18(22)15-10-16(19(23)24-2)12-17(11-15)25-13-14-4-3-5-14/h10-12,14H,3-9,13H2,1-2H3
• InChIKey: WIARRZVMMAMTJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-(4-methylpiperazine-1-carbonyl)benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-(4-methylpiperazine-1-carbonyl)benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-[(4-methyl-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): 0.93839616
• LogD (pH = 7.4): 2.1054957
• Log P: 2.1893094
• 摩尔折射率: 96.0114 cm^3
• 极化性: 36.75637 Å^3
• 极化表面积: 59.08 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: 2.6
• LOG S: -3.95
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6