1-{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(piperidine-1-carbonyl)piperidine

• ChemBase编号: 457058
• 分子式: C22H28FN3O2
• 平均质量: 385.4750232
• 单一同位素质量: 385.21655537
• SMILES: n1c(c(oc1c1cc(F)ccc1)C)CN1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: Fc1cccc(c1)c1oc(c(n1)CN1CCC(CC1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C22H28FN3O2/c1-16-20(24-21(28-16)18-6-5-7-19(23)14-18)15-25-12-8-17(9-13-25)22(27)26-10-3-2-4-11-26/h5-7,14,17H,2-4,8-13,15H2,1H3
• InChIKey: QUIMNJHYYMMFAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.70614403
• LogD (pH = 7.4): 2.4058595
• Log P: 2.8689256
• 摩尔折射率: 117.3951 cm^3
• 极化性: 41.379944 Å^3
• 极化表面积: 49.58 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: 1.98
• LOG S: -3.64
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4