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

• ChemBase编号: 438310
• 分子式: C18H30N2O4
• 平均质量: 338.4418
• 单一同位素质量: 338.22055745
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCC(=O)OC)CC1CCCCC1
• Canonical SMILES: COC(=O)CCCNC(=O)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C18H30N2O4/c1-24-17(22)8-5-11-19-18(23)15-9-10-16(21)20(13-15)12-14-6-3-2-4-7-14/h14-15H,2-13H2,1H3,(H,19,23)
• InChIKey: DESIXAYALZNVNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.781101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1478552
• LogD (pH = 7.4): 1.1478554
• Log P: 1.1478554
• 摩尔折射率: 90.6135 cm^3
• 极化性: 35.643524 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.24
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7