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

• ChemBase编号: 531866
• 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(c4ccc(cc4)F)CC3)CCC2)noc(c1)C
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C20H25FN4O2/c1-15-13-19(22-27-15)20(26)25-8-2-3-18(14-25)24-11-9-23(10-12-24)17-6-4-16(21)5-7-17/h4-7,13,18H,2-3,8-12,14H2,1H3
• InChIKey: LSQMVOPQRBKSGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(4-fluorophenyl)-4-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(4-fluorophenyl)-4-{1-[(5-methyl-3-isoxazolyl)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): 0.87033415
• LogD (pH = 7.4): 2.3682241
• Log P: 2.5863461
• 摩尔折射率: 103.1448 cm^3
• 极化性: 37.997513 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: 1.75
• LOG S: -3.41
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 3