methyl 3-(cyclobutylmethoxy)-5-[(1-methylpiperidin-3-yl)carbamoyl]benzoate

• ChemBase编号: 616990
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C(=O)(c1cc(C(=O)OC)cc(c1)OCC1CCC1)NC1CN(CCC1)C
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)NC1CCCN(C1)C
• InChI: InChI=1S/C20H28N2O4/c1-22-8-4-7-17(12-22)21-19(23)15-9-16(20(24)25-2)11-18(10-15)26-13-14-5-3-6-14/h9-11,14,17H,3-8,12-13H2,1-2H3,(H,21,23)
• InChIKey: MZTZFYOEQLXVSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-[(1-methylpiperidin-3-yl)carbamoyl]benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-[(1-methylpiperidin-3-yl)carbamoyl]benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-{[(1-methyl-3-piperidinyl)amino]carbonyl}benzoate

理论计算性质

JChem

• Acid pKa: 13.960092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.297337
• LogD (pH = 7.4): 2.0345683
• Log P: 2.602723
• 摩尔折射率: 100.2949 cm^3
• 极化性: 38.5937 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.24
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7