1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 463397
• 分子式: C22H24F2N4O
• 平均质量: 398.4489664
• 单一同位素质量: 398.19181785
• SMILES: n1c(oc(c1CN1CCN(Cc2ncccc2C)CC1)C)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)c1oc(c(n1)CN1CCN(CC1)Cc1ncccc1C)C
• InChI: InChI=1S/C22H24F2N4O/c1-15-4-3-5-25-20(15)13-27-6-8-28(9-7-27)14-21-16(2)29-22(26-21)17-10-18(23)12-19(24)11-17/h3-5,10-12H,6-9,13-14H2,1-2H3
• InChIKey: LDFWGWTVSBCQIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9130547
• LogD (pH = 7.4): 3.2635665
• Log P: 3.396555
• 摩尔折射率: 118.4968 cm^3
• 极化性: 41.499496 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 3.43
• LOG S: -3.21
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5