2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-methylbenzamide

• ChemBase编号: 360666
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: c1(c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC)C(=O)NC
• Canonical SMILES: CNC(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C18H24N2O4/c1-19-17(21)15-11-14(23-2)5-6-16(15)24-13-7-9-20(10-8-13)18(22)12-3-4-12/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,19,21)
• InChIKey: DVPXCTBIESBSOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-methylbenzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-methylbenzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-5-methoxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.623837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.765716
• LogD (pH = 7.4): 0.7657161
• Log P: 0.7657163
• 摩尔折射率: 90.081 cm^3
• 极化性: 34.55456 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.06
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5