N-(cyclohexylmethyl)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carboxamide

• ChemBase编号: 831059
• 分子式: C17H32N2O3
• 平均质量: 312.44758
• 单一同位素质量: 312.24129289
• SMILES: C(=O)(N1CC(CO)(CCC1)CCOC)NCC1CCCCC1
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)NCC1CCCCC1
• InChI: InChI=1S/C17H32N2O3/c1-22-11-9-17(14-20)8-5-10-19(13-17)16(21)18-12-15-6-3-2-4-7-15/h15,20H,2-14H2,1H3,(H,18,21)
• InChIKey: HWJPBOOHRKQEEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(cyclohexylmethyl)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carboxamide
• 别名: N-(cyclohexylmethyl)-3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.9618025
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3850609
• LogD (pH = 7.4): 1.3850628
• Log P: 1.3850628
• 摩尔折射率: 87.645 cm^3
• 极化性: 34.24924 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.38
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6