1-(4-phenyl-1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-4-yl)ethan-1-one

• ChemBase编号: 650251
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n1c(cc(o1)CN1CCC(CC1)(C(=O)C)c1ccccc1)c1ncccc1
• Canonical SMILES: CC(=O)C1(CCN(CC1)Cc1onc(c1)c1ccccn1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-17(26)22(18-7-3-2-4-8-18)10-13-25(14-11-22)16-19-15-21(24-27-19)20-9-5-6-12-23-20/h2-9,12,15H,10-11,13-14,16H2,1H3
• InChIKey: PBMFUDWMANOWHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-phenyl-1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-(4-phenyl-1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-4-yl)ethanone
• 别名: 1-(4-phenyl-1-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}-4-piperidinyl)ethanone

理论计算性质

JChem

• Acid pKa: 18.648819
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1422279
• LogD (pH = 7.4): 2.888693
• Log P: 3.4929972
• 摩尔折射率: 104.6845 cm^3
• 极化性: 41.588066 Å^3
• 极化表面积: 59.23 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: 1.33
• LOG S: -1.96
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5