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

• ChemBase编号: 739784
• 分子式: C23H26N2O5
• 平均质量: 410.46294
• 单一同位素质量: 410.18417194
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(C(=O)OC)cc2)C1)Cc1c(OC)cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)C1CCC(=O)N(C1)Cc1ccccc1OC
• InChI: InChI=1S/C23H26N2O5/c1-29-20-6-4-3-5-18(20)14-25-15-19(11-12-21(25)26)22(27)24-13-16-7-9-17(10-8-16)23(28)30-2/h3-10,19H,11-15H2,1-2H3,(H,24,27)
• InChIKey: BELUGSGXROAQGU-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)methyl]benzoate
• IUPAC传统名: methyl 4-[({1-[(2-methoxyphenyl)methyl]-6-oxopiperidin-3-yl}formamido)methyl]benzoate
• 别名: methyl 4-[({[1-(2-methoxybenzyl)-6-oxo-3-piperidinyl]carbonyl}amino)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 15.099756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1787727
• LogD (pH = 7.4): 2.1787727
• Log P: 2.1787727
• 摩尔折射率: 112.2741 cm^3
• 极化性: 43.289547 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: 2.32
• LOG S: -4.18
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6