N-[2-({[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)ethyl]acetamide

• ChemBase编号: 578089
• 分子式: C18H33N3O3
• 平均质量: 339.47292
• 单一同位素质量: 339.25219193
• SMILES: C1(=O)C(O)(CNCCNC(=O)C)CCCN1CCC1CCCCC1
• Canonical SMILES: CC(=O)NCCNCC1(O)CCCN(C1=O)CCC1CCCCC1
• InChI: InChI=1S/C18H33N3O3/c1-15(22)20-11-10-19-14-18(24)9-5-12-21(17(18)23)13-8-16-6-3-2-4-7-16/h16,19,24H,2-14H2,1H3,(H,20,22)
• InChIKey: KDIRKJQNAROSIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)ethyl]acetamide
• IUPAC传统名: N-[2-({[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)ethyl]acetamide
• 别名: N-[2-({[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.452296
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4021118
• LogD (pH = 7.4): -0.74309975
• Log P: 0.43188503
• 摩尔折射率: 93.7535 cm^3
• 极化性: 37.00016 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 0.87
• LOG S: -2.42
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8