4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}benzamide

• ChemBase编号: 351271
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)NC[C@H]2[C@H](O)CNCC2)cc1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNC(=O)c1ccc(cc1)c1noc(n1)C1CC1
• InChI: InChI=1S/C18H22N4O3/c23-15-10-19-8-7-14(15)9-20-17(24)12-3-1-11(2-4-12)16-21-18(25-22-16)13-5-6-13/h1-4,13-15,19,23H,5-10H2,(H,20,24)/t14-,15+/m0/s1
• InChIKey: QGKHHLVGHWMPER-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}benzamide
• IUPAC传统名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}benzamide
• 别名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}benzamide

理论计算性质

JChem

• LogD (pH = 7.4): -0.87684524
• Log P: 1.1337715
• 摩尔折射率: 104.1373 cm^3
• 极化性: 35.75211 Å^3
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.10157
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.129013

Provided by Chembridge

• Log P: 0.92
• LOG S: -2.48
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 3