N-(cyclohexylmethyl)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carboxamide

• ChemBase编号: 642916
• 分子式: C18H34N2O3
• 平均质量: 326.47416
• 单一同位素质量: 326.25694296
• SMILES: C(=O)(N1CC(CO)(CCC1)CCCOC)NCC1CCCCC1
• Canonical SMILES: COCCCC1(CO)CCCN(C1)C(=O)NCC1CCCCC1
• InChI: InChI=1S/C18H34N2O3/c1-23-12-6-10-18(15-21)9-5-11-20(14-18)17(22)19-13-16-7-3-2-4-8-16/h16,21H,2-15H2,1H3,(H,19,22)
• InChIKey: KWPHXLMHJYEJAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.971407
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8296297
• LogD (pH = 7.4): 1.8296314
• Log P: 1.8296314
• 摩尔折射率: 92.246 cm^3
• 极化性: 36.087307 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.64
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7