1-(2-fluorophenyl)-4-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]piperazine

• ChemBase编号: 356726
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(F)cccc4)CC3)CCC2)c(nco1)C
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1ocnc1C
• InChI: InChI=1S/C20H25FN4O2/c1-15-19(27-14-22-15)20(26)25-8-4-5-16(13-25)23-9-11-24(12-10-23)18-7-3-2-6-17(18)21/h2-3,6-7,14,16H,4-5,8-13H2,1H3
• InChIKey: LYBGLYIMSSICJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(2-fluorophenyl)-4-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(2-fluorophenyl)-4-{1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38703668
• LogD (pH = 7.4): 1.5473769
• Log P: 1.6296517
• 摩尔折射率: 102.1035 cm^3
• 极化性: 37.99523 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -3.22
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 3