N-(1-cyclopropanecarbonylpiperidin-3-yl)-2-(naphthalen-2-yloxy)acetamide

• ChemBase编号: 543699
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)C2CC2)CC(NC(=O)COc2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)C(=O)C1CC1)COc1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H24N2O3/c24-20(14-26-19-10-9-15-4-1-2-5-17(15)12-19)22-18-6-3-11-23(13-18)21(25)16-7-8-16/h1-2,4-5,9-10,12,16,18H,3,6-8,11,13-14H2,(H,22,24)
• InChIKey: ZADBDDRGGPJHPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopropanecarbonylpiperidin-3-yl)-2-(naphthalen-2-yloxy)acetamide
• IUPAC传统名: N-(1-cyclopropanecarbonylpiperidin-3-yl)-2-(naphthalen-2-yloxy)acetamide
• 别名: N-[1-(cyclopropylcarbonyl)piperidin-3-yl]-2-(2-naphthyloxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.129248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1906674
• LogD (pH = 7.4): 2.1906676
• Log P: 2.1906676
• 摩尔折射率: 98.6756 cm^3
• 极化性: 39.723137 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.05
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5