methyl 4-({[1-(2-methoxyethyl)-6-oxopiperidin-3-yl]formamido}methyl)benzoate

• ChemBase编号: 425575
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(C(=O)OC)cc2)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C18H24N2O5/c1-24-10-9-20-12-15(7-8-16(20)21)17(22)19-11-13-3-5-14(6-4-13)18(23)25-2/h3-6,15H,7-12H2,1-2H3,(H,19,22)
• InChIKey: KHRIEUCKTNUSSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[1-(2-methoxyethyl)-6-oxopiperidin-3-yl]formamido}methyl)benzoate
• IUPAC传统名: methyl 4-({[1-(2-methoxyethyl)-6-oxopiperidin-3-yl]formamido}methyl)benzoate
• 别名: methyl 4-[({[1-(2-methoxyethyl)-6-oxo-3-piperidinyl]carbonyl}amino)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 15.149152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56499535
• LogD (pH = 7.4): 0.5649954
• Log P: 0.5649954
• 摩尔折射率: 92.2418 cm^3
• 极化性: 35.592648 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6