4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]benzamide

• ChemBase编号: 824100
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: c1(nonc1C)CN(C(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)Cc1nonc1C
• InChI: InChI=1S/C21H26N4O4/c1-14-19(23-29-22-14)13-24(2)20(26)15-5-7-17(8-6-15)28-18-9-11-25(12-10-18)21(27)16-3-4-16/h5-8,16,18H,3-4,9-13H2,1-2H3
• InChIKey: OBPDLFCXGVYQKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6732238
• LogD (pH = 7.4): 0.6732241
• Log P: 0.6732241
• 摩尔折射率: 107.567 cm^3
• 极化性: 40.379253 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.27
• LOG S: -2.63
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6