N-cyclopropyl-4-methoxy-2-{[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 423502
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(Cc2ncon2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1nocn1)C(=O)NC1CC1
• InChI: InChI=1S/C19H24N4O4/c1-25-15-4-5-16(19(24)21-13-2-3-13)17(10-15)27-14-6-8-23(9-7-14)11-18-20-12-26-22-18/h4-5,10,12-14H,2-3,6-9,11H2,1H3,(H,21,24)
• InChIKey: GVEVGOZRFQUVGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-2-{[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-2-{[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-cyclopropyl-4-methoxy-2-{[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-4-yl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.335772
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.67839396
• LogD (pH = 7.4): 1.043668
• Log P: 1.0510352
• 摩尔折射率: 100.3612 cm^3
• 极化性: 37.760803 Å^3
• 极化表面积: 89.72 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: 7
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.69
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 7