N-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 499236
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1(nc(on1)CNC(=O)CCC1N(C)CCCC1)c1c(F)cccc1
• Canonical SMILES: O=C(NCc1onc(n1)c1ccccc1F)CCC1CCCCN1C
• InChI: InChI=1S/C18H23FN4O2/c1-23-11-5-4-6-13(23)9-10-16(24)20-12-17-21-18(22-25-17)14-7-2-3-8-15(14)19/h2-3,7-8,13H,4-6,9-12H2,1H3,(H,20,24)
• InChIKey: MABNGYOZZMNBGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.488245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8079948
• LogD (pH = 7.4): 0.56788373
• Log P: 2.68327
• 摩尔折射率: 104.2414 cm^3
• 极化性: 35.823578 Å^3

Provided by Chembridge

• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.55