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

• ChemBase编号: 651370
• 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)CCC1CN(CCC1)C)c1c(F)cccc1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCc1onc(n1)c1ccccc1F
• InChI: InChI=1S/C18H23FN4O2/c1-23-10-4-5-13(12-23)8-9-16(24)20-11-17-21-18(22-25-17)14-6-2-3-7-15(14)19/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,20,24)
• InChIKey: WEKDQHLEBVALSO-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-3-yl)propanamide
• IUPAC传统名: N-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(1-methyl-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.48886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7347095
• LogD (pH = 7.4): 0.8842561
• Log P: 2.5807064
• 摩尔折射率: 104.3712 cm^3
• 极化性: 35.823578 Å^3
• 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.44
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6