1-(2-fluorophenyl)-4-{[4-(4-methylpiperidine-1-carbonyl)-1,3-oxazol-2-yl]methyl}piperazine

• ChemBase编号: 655266
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C21H27FN4O2/c1-16-6-8-26(9-7-16)21(27)18-15-28-20(23-18)14-24-10-12-25(13-11-24)19-5-3-2-4-17(19)22/h2-5,15-16H,6-14H2,1H3
• InChIKey: ADOHRTXBOYOAIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-{[4-(4-methylpiperidine-1-carbonyl)-1,3-oxazol-2-yl]methyl}piperazine
• IUPAC传统名: 1-(2-fluorophenyl)-4-{[4-(4-methylpiperidine-1-carbonyl)-1,3-oxazol-2-yl]methyl}piperazine
• 别名: 1-(2-fluorophenyl)-4-({4-[(4-methyl-1-piperidinyl)carbonyl]-1,3-oxazol-2-yl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4405656
• LogD (pH = 7.4): 2.628854
• Log P: 2.63187
• 摩尔折射率: 106.5925 cm^3
• 极化性: 39.89939 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.38
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4