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

• ChemBase编号: 444903
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: n1c(oc(c1CN1C(c2cc(F)ccc2)CCCC1)C)c1oc(cc1)C
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1Cc1nc(oc1C)c1ccc(o1)C
• InChI: InChI=1S/C21H23FN2O2/c1-14-9-10-20(25-14)21-23-18(15(2)26-21)13-24-11-4-3-8-19(24)16-6-5-7-17(22)12-16/h5-7,9-10,12,19H,3-4,8,11,13H2,1-2H3
• InChIKey: JJHQSAZKYJXAGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5173721
• LogD (pH = 7.4): 3.994876
• Log P: 4.199454
• 摩尔折射率: 109.221 cm^3
• 极化性: 38.0799 Å^3
• 极化表面积: 42.41 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: 4.95
• LOG S: -4.49
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 4