4-fluoro-N-[(1-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-3-yl)methyl]benzamide

• ChemBase编号: 485028
• 分子式: C20H21FN4O3
• 平均质量: 384.4041432
• 单一同位素质量: 384.15976877
• SMILES: n1c(onc1CN1CC(CNC(=O)c2ccc(cc2)F)CCC1)c1occc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)Cc1noc(n1)c1ccco1
• InChI: InChI=1S/C20H21FN4O3/c21-16-7-5-15(6-8-16)19(26)22-11-14-3-1-9-25(12-14)13-18-23-20(28-24-18)17-4-2-10-27-17/h2,4-8,10,14H,1,3,9,11-13H2,(H,22,26)
• InChIKey: NQFGSRQJXGPQKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-[(1-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-3-yl)methyl]benzamide
• IUPAC传统名: 4-fluoro-N-[(1-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-3-yl)methyl]benzamide
• 别名: 4-fluoro-N-[(1-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.762903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7594562
• LogD (pH = 7.4): 2.7174816
• Log P: 2.7647943
• 摩尔折射率: 112.6517 cm^3
• 极化性: 38.430622 Å^3
• 极化表面积: 84.4 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: 3.09
• LOG S: -4.64
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 6