N-cyclooctyl-4-[4-(1-hydroxyethyl)piperidin-1-yl]-4-oxobutanamide

• ChemBase编号: 476336
• 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)NC2CCCCCCC2)CCC(CC1)C(O)C
• Canonical SMILES: O=C(NC1CCCCCCC1)CCC(=O)N1CCC(CC1)C(O)C
• InChI: InChI=1S/C19H34N2O3/c1-15(22)16-11-13-21(14-12-16)19(24)10-9-18(23)20-17-7-5-3-2-4-6-8-17/h15-17,22H,2-14H2,1H3,(H,20,23)
• InChIKey: KZDSCIJMIPGVFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-4-[4-(1-hydroxyethyl)piperidin-1-yl]-4-oxobutanamide
• IUPAC传统名: N-cyclooctyl-4-[4-(1-hydroxyethyl)piperidin-1-yl]-4-oxobutanamide
• 别名: N-cyclooctyl-4-[4-(1-hydroxyethyl)piperidin-1-yl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.146942
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5423031
• LogD (pH = 7.4): 1.5423032
• Log P: 1.5423032
• 摩尔折射率: 95.0488 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.24
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5