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

• ChemBase编号: 495462
• 分子式: C23H25FN4O2
• 平均质量: 408.4686032
• 单一同位素质量: 408.19615428
• SMILES: n1c(noc1CCC(=O)NC1CN(Cc2c(F)cccc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccc1F)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C23H25FN4O2/c24-20-11-5-4-9-18(20)15-28-14-6-10-19(16-28)25-21(29)12-13-22-26-23(27-30-22)17-7-2-1-3-8-17/h1-5,7-9,11,19H,6,10,12-16H2,(H,25,29)
• InChIKey: IGQDNUOGOTZWET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.744404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.129111
• LogD (pH = 7.4): 3.6624677
• Log P: 3.9053526
• 摩尔折射率: 124.1974 cm^3
• 极化性: 43.540794 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.35
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7