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

• ChemBase编号: 440003
• 分子式: C22H29FN4O2
• 平均质量: 400.4896632
• 单一同位素质量: 400.22745441
• SMILES: c1(C(=O)N2CC(N3CCN(c4ccc(cc4)F)CC3)CCC2)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H29FN4O2/c1-2-4-20-15-21(24-29-20)22(28)27-10-3-5-19(16-27)26-13-11-25(12-14-26)18-8-6-17(23)7-9-18/h6-9,15,19H,2-5,10-14,16H2,1H3
• InChIKey: ZKVXCASLPCDDHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(4-fluorophenyl)-4-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(4-fluorophenyl)-4-{1-[(5-propyl-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): 1.8397977
• LogD (pH = 7.4): 3.3362842
• Log P: 3.5534372
• 摩尔折射率: 112.2698 cm^3
• 极化性: 41.66442 Å^3
• 极化表面积: 52.82 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: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.29
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 3