N-cyclooctyl-4-[2-(3-methoxypropyl)piperidin-1-yl]-4-oxobutanamide

• ChemBase编号: 767023
• 分子式: C21H38N2O3
• 平均质量: 366.53802
• 单一同位素质量: 366.28824309
• SMILES: N1(C(=O)CCC(=O)NC2CCCCCCC2)C(CCCOC)CCCC1
• Canonical SMILES: COCCCC1CCCCN1C(=O)CCC(=O)NC1CCCCCCC1
• InChI: InChI=1S/C21H38N2O3/c1-26-17-9-13-19-12-7-8-16-23(19)21(25)15-14-20(24)22-18-10-5-3-2-4-6-11-18/h18-19H,2-17H2,1H3,(H,22,24)
• InChIKey: LAEYNAZKSBXXPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-4-[2-(3-methoxypropyl)piperidin-1-yl]-4-oxobutanamide
• IUPAC传统名: N-cyclooctyl-4-[2-(3-methoxypropyl)piperidin-1-yl]-4-oxobutanamide
• 别名: N-cyclooctyl-4-[2-(3-methoxypropyl)piperidin-1-yl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.945978
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7875476
• LogD (pH = 7.4): 2.787548
• Log P: 2.787548
• 摩尔折射率: 104.4534 cm^3
• 极化性: 41.059948 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.58
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8