N-cyclopentyl-4-[3-(hydroxymethyl)-3-(2-methylpropyl)piperidin-1-yl]-4-oxobutanamide

• ChemBase编号: 840482
• 分子式: C19H34N2O3
• 平均质量: 338.48486
• 单一同位素质量: 338.25694296
• SMILES: N1(C(=O)CCC(=O)NC2CCCC2)CC(CC(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCC(=O)NC1CCCC1)CC(C)C
• InChI: InChI=1S/C19H34N2O3/c1-15(2)12-19(14-22)10-5-11-21(13-19)18(24)9-8-17(23)20-16-6-3-4-7-16/h15-16,22H,3-14H2,1-2H3,(H,20,23)
• InChIKey: WXPDKQSQZPSNGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-[3-(hydroxymethyl)-3-(2-methylpropyl)piperidin-1-yl]-4-oxobutanamide
• IUPAC传统名: N-cyclopentyl-4-[3-(hydroxymethyl)-3-(2-methylpropyl)piperidin-1-yl]-4-oxobutanamide
• 别名: N-cyclopentyl-4-[3-(hydroxymethyl)-3-isobutylpiperidin-1-yl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.973222
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5020866
• LogD (pH = 7.4): 1.5020869
• Log P: 1.502087
• 摩尔折射率: 94.8217 cm^3
• 极化性: 37.309444 Å^3
• 极化表面积: 69.64 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: 1.83
• LOG S: -3.23
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7