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

• ChemBase编号: 772039
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCC(=O)OC)Cc1c(OC)cccc1
• Canonical SMILES: COC(=O)CCCNC(=O)C1CCC(=O)N(C1)Cc1ccccc1OC
• InChI: InChI=1S/C19H26N2O5/c1-25-16-7-4-3-6-14(16)12-21-13-15(9-10-17(21)22)19(24)20-11-5-8-18(23)26-2/h3-4,6-7,15H,5,8-13H2,1-2H3,(H,20,24)
• InChIKey: OPKFRGYCPSJVGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.472815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60037386
• LogD (pH = 7.4): 0.600374
• Log P: 0.60037404
• 摩尔折射率: 95.9443 cm^3
• 极化性: 37.438847 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.19
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7