methyl 4-({1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidin-3-yl}formamido)butanoate

• ChemBase编号: 486321
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: N1(C(=O)CCC(C(=O)NCCCC(=O)OC)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COC(=O)CCCNC(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C20H28N2O5/c1-26-17-8-5-15(6-9-17)11-13-22-14-16(7-10-18(22)23)20(25)21-12-3-4-19(24)27-2/h5-6,8-9,16H,3-4,7,10-14H2,1-2H3,(H,21,25)
• InChIKey: GMAXSNMKFNFDAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.530942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88903505
• LogD (pH = 7.4): 0.8890352
• Log P: 0.8890352
• 摩尔折射率: 100.6993 cm^3
• 极化性: 39.27461 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.17
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 8