4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

• ChemBase编号: 440628
• 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)NCCCN2C(=O)CCC2)cc1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NCCCN1CCCC1=O
• InChI: InChI=1S/C23H31N3O4/c27-21-3-1-13-25(21)14-2-12-24-22(28)17-6-8-19(9-7-17)30-20-10-15-26(16-11-20)23(29)18-4-5-18/h6-9,18,20H,1-5,10-16H2,(H,24,28)
• InChIKey: XLLKYTVRFDYXES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.063687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45588854
• LogD (pH = 7.4): 0.45588914
• Log P: 0.45588917
• 摩尔折射率: 113.6688 cm^3
• 极化性: 43.56034 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.72
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8