N-cyclohexyl-3-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propanamide

• ChemBase编号: 748982
• 分子式: C18H34N2O3
• 平均质量: 326.47416
• 单一同位素质量: 326.25694296
• SMILES: C(=O)(CCN1CC(CO)(CCC1)CCOC)NC1CCCCC1
• Canonical SMILES: COCCC1(CO)CCCN(C1)CCC(=O)NC1CCCCC1
• InChI: InChI=1S/C18H34N2O3/c1-23-13-10-18(15-21)9-5-11-20(14-18)12-8-17(22)19-16-6-3-2-4-7-16/h16,21H,2-15H2,1H3,(H,19,22)
• InChIKey: LLPPPOYGMBTAEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.001282
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1450672
• LogD (pH = 7.4): -0.5805519
• Log P: 1.0847547
• 摩尔折射率: 92.5725 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: 1.25
• LOG S: -2.65
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8