N-(cyclohexylmethyl)-2-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]acetamide

• ChemBase编号: 778188
• 分子式: C18H34N2O3
• 平均质量: 326.47416
• 单一同位素质量: 326.25694296
• SMILES: N1(CC(CO)(CCC1)CCOC)CC(=O)NCC1CCCCC1
• Canonical SMILES: COCCC1(CO)CCCN(C1)CC(=O)NCC1CCCCC1
• InChI: InChI=1S/C18H34N2O3/c1-23-11-9-18(15-21)8-5-10-20(14-18)13-17(22)19-12-16-6-3-2-4-7-16/h16,21H,2-15H2,1H3,(H,19,22)
• InChIKey: QHXSCHKPMGEFLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-2-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]acetamide
• IUPAC传统名: N-(cyclohexylmethyl)-2-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]acetamide
• 别名: N-(cyclohexylmethyl)-2-[3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.005317
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.73786443
• LogD (pH = 7.4): 0.858776
• Log P: 1.1627547
• 摩尔折射率: 92.6039 cm^3
• 极化性: 36.473404 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 2.13
• LOG S: -3.4
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8