N-[4-(3-fluorophenyl)phenyl]-1-(1,2,4-oxadiazol-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 421125
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: n1c(noc1)CN1CC(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nocn1)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C21H21FN4O2/c22-18-5-1-3-16(11-18)15-6-8-19(9-7-15)24-21(27)17-4-2-10-26(12-17)13-20-23-14-28-25-20/h1,3,5-9,11,14,17H,2,4,10,12-13H2,(H,24,27)
• InChIKey: RUIMVYJGNPYDQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-fluorophenyl)phenyl]-1-(1,2,4-oxadiazol-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[4-(3-fluorophenyl)phenyl]-1-(1,2,4-oxadiazol-3-ylmethyl)piperidine-3-carboxamide
• 别名: N-(3'-fluorobiphenyl-4-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.918899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8349571
• LogD (pH = 7.4): 3.6337774
• Log P: 3.6641595
• 摩尔折射率: 106.5853 cm^3
• 极化性: 40.508183 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.38
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5