1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 331044
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)c(noc1C)c1ccccc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-15-8-9-18(23-14-15)22(27)10-12-25(13-11-22)21(26)19-16(2)28-24-20(19)17-6-4-3-5-7-17/h3-9,14,27H,10-13H2,1-2H3
• InChIKey: QMSPECRFJPPUQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(5-methyl-3-phenylisoxazol-4-yl)carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3977304
• LogD (pH = 7.4): 2.5145879
• Log P: 2.5163214
• 摩尔折射率: 107.0245 cm^3
• 极化性: 41.419273 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.27
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3