2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(6-hydroxy-6-methylheptan-2-yl)-5-methoxybenzamide

• ChemBase编号: 387869
• 分子式: C26H42N2O4
• 平均质量: 446.62268
• 单一同位素质量: 446.31445783
• SMILES: c1(C(=O)NC(CCCC(O)(C)C)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC(CCCC(O)(C)C)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H42N2O4/c1-19(8-7-15-26(2,3)30)27-25(29)23-18-22(31-4)11-12-24(23)32-21-13-16-28(17-14-21)20-9-5-6-10-20/h11-12,18-21,30H,5-10,13-17H2,1-4H3,(H,27,29)
• InChIKey: SLVJDNWTZJPTBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.839367
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.18628517
• LogD (pH = 7.4): 1.506604
• Log P: 3.5592434
• 摩尔折射率: 128.7029 cm^3
• 极化性: 50.19103 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.44
• LOG S: -5.74
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 9