4-[(1-acetylpiperidin-4-yl)oxy]-N-cyclooctyl-3-methoxybenzamide

• ChemBase编号: 399811
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: N1(C(=O)C)CCC(Oc2c(cc(C(=O)NC3CCCCCCC3)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C23H34N2O4/c1-17(26)25-14-12-20(13-15-25)29-21-11-10-18(16-22(21)28-2)23(27)24-19-8-6-4-3-5-7-9-19/h10-11,16,19-20H,3-9,12-15H2,1-2H3,(H,24,27)
• InChIKey: CSWGFNIOQGWDJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-cyclooctyl-3-methoxybenzamide
• IUPAC传统名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-cyclooctyl-3-methoxybenzamide
• 别名: 4-[(1-acetyl-4-piperidinyl)oxy]-N-cyclooctyl-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.802017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6743276
• LogD (pH = 7.4): 2.6743279
• Log P: 2.674328
• 摩尔折射率: 112.898 cm^3
• 极化性: 43.73742 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.69
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4