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

• ChemBase编号: 730676
• 分子式: C16H30N2O3
• 平均质量: 298.421
• 单一同位素质量: 298.22564283
• SMILES: C(=O)(N1CC(CO)(CCC1)CCOC)NC1CCCCC1
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C16H30N2O3/c1-21-11-9-16(13-19)8-5-10-18(12-16)15(20)17-14-6-3-2-4-7-14/h14,19H,2-13H2,1H3,(H,17,20)
• InChIKey: JGHFVIDTUQBNCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.927009
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0700473
• LogD (pH = 7.4): 1.07005
• Log P: 1.0700501
• 摩尔折射率: 82.9142 cm^3
• 极化性: 32.412052 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.82
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5