3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(6-hydroxy-6-methylheptan-2-yl)benzamide

• ChemBase编号: 316605
• 分子式: C24H36N2O4
• 平均质量: 416.55364
• 单一同位素质量: 416.26750764
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NC(CCCC(O)(C)C)C)ccc2)CC1)C1CC1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)OC1CCN(CC1)C(=O)C1CC1)CCCC(O)(C)C
• InChI: InChI=1S/C24H36N2O4/c1-17(6-5-13-24(2,3)29)25-22(27)19-7-4-8-21(16-19)30-20-11-14-26(15-12-20)23(28)18-9-10-18/h4,7-8,16-18,20,29H,5-6,9-15H2,1-3H3,(H,25,27)
• InChIKey: JABLBUPCDRAROT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(6-hydroxy-6-methylheptan-2-yl)benzamide
• IUPAC传统名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(6-hydroxy-6-methylheptan-2-yl)benzamide
• 别名: 3-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-(5-hydroxy-1,5-dimethylhexyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.700049
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.368903
• LogD (pH = 7.4): 2.3689034
• Log P: 2.3689034
• 摩尔折射率: 117.4969 cm^3
• 极化性: 45.519463 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -5.57
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 9