4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(2-oxopiperidin-1-yl)ethyl]benzamide

• ChemBase编号: 670254
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCN2C(=O)CCCC2)cc1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NCCN1CCCCC1=O
• InChI: InChI=1S/C23H31N3O4/c27-21-3-1-2-13-25(21)16-12-24-22(28)17-6-8-19(9-7-17)30-20-10-14-26(15-11-20)23(29)18-4-5-18/h6-9,18,20H,1-5,10-16H2,(H,24,28)
• InChIKey: CEANEVKZZJGPJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(2-oxopiperidin-1-yl)ethyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(2-oxopiperidin-1-yl)ethyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[2-(2-oxo-1-piperidinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.046427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.84049755
• LogD (pH = 7.4): 0.8404981
• Log P: 0.8404981
• 摩尔折射率: 113.4044 cm^3
• 极化性: 43.56033 Å^3
• 极化表面积: 78.95 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: 0.62
• LOG S: -3.87
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7