methyl 2-({[1-(cyclohexylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)acetate

• ChemBase编号: 761149
• 分子式: C16H28N2O4
• 平均质量: 312.40452
• 单一同位素质量: 312.20490739
• SMILES: C1(=O)N(CC2CCCCC2)CCCC1(O)CNCC(=O)OC
• Canonical SMILES: COC(=O)CNCC1(O)CCCN(C1=O)CC1CCCCC1
• InChI: InChI=1S/C16H28N2O4/c1-22-14(19)10-17-12-16(21)8-5-9-18(15(16)20)11-13-6-3-2-4-7-13/h13,17,21H,2-12H2,1H3
• InChIKey: NMWGSPUAFLNWFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({[1-(cyclohexylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)acetate
• IUPAC传统名: methyl 2-({[1-(cyclohexylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)acetate
• 别名: methyl N-{[1-(cyclohexylmethyl)-3-hydroxy-2-oxo-3-piperidinyl]methyl}glycinate

理论计算性质

JChem

• Acid pKa: 12.450711
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3459937
• LogD (pH = 7.4): 0.66132754
• Log P: 0.66728467
• 摩尔折射率: 82.5356 cm^3
• 极化性: 32.89616 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 2.18
• LOG S: -2.6
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6