3-[(1-acetylpiperidin-4-yl)oxy]-N-(6-hydroxy-6-methylheptan-2-yl)-4-methoxybenzamide

• ChemBase编号: 516148
• 分子式: C23H36N2O5
• 平均质量: 420.54234
• 单一同位素质量: 420.26242226
• SMILES: N1(C(=O)C)CCC(Oc2cc(C(=O)NC(CCCC(O)(C)C)C)ccc2OC)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C)C(=O)NC(CCCC(O)(C)C)C
• InChI: InChI=1S/C23H36N2O5/c1-16(7-6-12-23(3,4)28)24-22(27)18-8-9-20(29-5)21(15-18)30-19-10-13-25(14-11-19)17(2)26/h8-9,15-16,19,28H,6-7,10-14H2,1-5H3,(H,24,27)
• InChIKey: JJFYGAXIIZVMLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-acetylpiperidin-4-yl)oxy]-N-(6-hydroxy-6-methylheptan-2-yl)-4-methoxybenzamide
• IUPAC传统名: 3-[(1-acetylpiperidin-4-yl)oxy]-N-(6-hydroxy-6-methylheptan-2-yl)-4-methoxybenzamide
• 别名: 3-[(1-acetyl-4-piperidinyl)oxy]-N-(5-hydroxy-1,5-dimethylhexyl)-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.811253
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4314355
• LogD (pH = 7.4): 1.4314358
• Log P: 1.431436
• 摩尔折射率: 116.5609 cm^3
• 极化性: 45.09816 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.54
• LOG S: -4.47
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 8