N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 648523
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1c(noc1CCC(=O)N[C@H]1[C@H](O)CNCC1)c1ccccc1
• Canonical SMILES: O=C(N[C@@H]1CCNC[C@H]1O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C16H20N4O3/c21-13-10-17-9-8-12(13)18-14(22)6-7-15-19-16(20-23-15)11-4-2-1-3-5-11/h1-5,12-13,17,21H,6-10H2,(H,18,22)/t12-,13-/m1/s1
• InChIKey: PAASIMUDYVYXEC-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• 别名: N-[(3R*,4R*)-3-hydroxy-4-piperidinyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.170137
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.741093
• LogD (pH = 7.4): -1.4761171
• Log P: 0.5178069
• 摩尔折射率: 95.3916 cm^3
• 极化性: 33.090107 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.43
• LOG S: -1.87
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 5