2-[(1-acetylpiperidin-4-yl)oxy]-N-cyclohexyl-5-methoxybenzamide

• ChemBase编号: 481721
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: c1(C(=O)NC2CCCCC2)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC1CCCCC1)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H30N2O4/c1-15(24)23-12-10-17(11-13-23)27-20-9-8-18(26-2)14-19(20)21(25)22-16-6-4-3-5-7-16/h8-9,14,16-17H,3-7,10-13H2,1-2H3,(H,22,25)
• InChIKey: USCQDYRNVQEFNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-cyclohexyl-5-methoxybenzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-cyclohexyl-5-methoxybenzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-N-cyclohexyl-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.835528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7851905
• LogD (pH = 7.4): 1.7851905
• Log P: 1.7851906
• 摩尔折射率: 103.696 cm^3
• 极化性: 40.061954 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: 1.71
• LOG S: -4.01
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4