3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]propanamide

• ChemBase编号: 342689
• 分子式: C20H25FN4O3
• 平均质量: 388.4359032
• 单一同位素质量: 388.1910689
• SMILES: c1(nc(on1)CCC(=O)N[C@@H]1[C@@H](N2CCCCC2)COC1)c1c(F)cccc1
• Canonical SMILES: O=C(N[C@H]1COC[C@@H]1N1CCCCC1)CCc1onc(n1)c1ccccc1F
• InChI: InChI=1S/C20H25FN4O3/c21-15-7-3-2-6-14(15)20-23-19(28-24-20)9-8-18(26)22-16-12-27-13-17(16)25-10-4-1-5-11-25/h2-3,6-7,16-17H,1,4-5,8-13H2,(H,22,26)/t16-,17-/m0/s1
• InChIKey: BXSHLCQDGUFIHT-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]propanamide
• IUPAC传统名: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]propanamide
• 别名: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.044058
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.026625836
• LogD (pH = 7.4): 1.7350599
• Log P: 2.3678696
• 摩尔折射率: 112.9305 cm^3
• 极化性: 39.49635 Å^3
• 极化表面积: 80.49 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: 1
• Log P: 2.31
• LOG S: -4.0
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6