4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-(1-methylcyclopropyl)benzamide

• ChemBase编号: 350981
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)NC2(CC2)C)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NC1(C)CC1
• InChI: InChI=1S/C20H28N2O4/c1-20(10-11-20)21-19(24)15-3-5-16(6-4-15)26-17-7-12-22(13-8-17)18(23)9-14-25-2/h3-6,17H,7-14H2,1-2H3,(H,21,24)
• InChIKey: QLMOSIUTOOSDQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-(1-methylcyclopropyl)benzamide
• IUPAC传统名: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-(1-methylcyclopropyl)benzamide
• 别名: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-(1-methylcyclopropyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.26105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9526235
• LogD (pH = 7.4): 0.9526238
• Log P: 0.9526238
• 摩尔折射率: 99.2208 cm^3
• 极化性: 38.23915 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.31
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7