2-[2-(1-{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethyl]pyridine

• ChemBase编号: 622210
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: n1c(c(oc1c1cc(F)ccc1)C)CN1C(CCc2ncccc2)CCCC1
• Canonical SMILES: Fc1cccc(c1)c1nc(c(o1)C)CN1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C23H26FN3O/c1-17-22(26-23(28-17)18-7-6-8-19(24)15-18)16-27-14-5-3-10-21(27)12-11-20-9-2-4-13-25-20/h2,4,6-9,13,15,21H,3,5,10-12,14,16H2,1H3
• InChIKey: FZNMGFRHMFYOAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4583014
• LogD (pH = 7.4): 3.245706
• Log P: 4.329119
• 摩尔折射率: 118.4557 cm^3
• 极化性: 42.1456 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.29
• LOG S: -4.82
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6