N-[(1-hydroxycyclohexyl)methyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 523974
• 分子式: C16H28N2O4
• 平均质量: 312.40452
• 单一同位素质量: 312.20490739
• SMILES: N1(C(=O)CCC(C(=O)NCC2(O)CCCCC2)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C16H28N2O4/c1-22-10-9-18-11-13(5-6-14(18)19)15(20)17-12-16(21)7-3-2-4-8-16/h13,21H,2-12H2,1H3,(H,17,20)
• InChIKey: YHSSDNZOBGYPMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-hydroxycyclohexyl)methyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(1-hydroxycyclohexyl)methyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• 别名: N-[(1-hydroxycyclohexyl)methyl]-1-(2-methoxyethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.380313
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13001767
• LogD (pH = 7.4): -0.13001746
• Log P: -0.13001741
• 摩尔折射率: 82.8 cm^3
• 极化性: 32.51894 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -1.73
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5