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

• ChemBase编号: 854120
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1c(noc1)CN1CCC(Oc2cc(C(=O)NC3CC3)ccc2OC)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)Cc1nocn1)C(=O)NC1CC1
• InChI: InChI=1S/C19H24N4O4/c1-25-16-5-2-13(19(24)21-14-3-4-14)10-17(16)27-15-6-8-23(9-7-15)11-18-20-12-26-22-18/h2,5,10,12,14-15H,3-4,6-9,11H2,1H3,(H,21,24)
• InChIKey: BGDXEGDCTIDBLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.807402
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6978971
• LogD (pH = 7.4): 1.0442255
• Log P: 1.0510352
• 摩尔折射率: 100.3612 cm^3
• 极化性: 37.760242 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: 0.75
• LOG S: -2.56
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 7