1-(3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 554611
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: C1(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)(ON=C(C1)C)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)C1(C)ON=C(C1)C
• InChI: InChI=1S/C17H23N3O3/c1-12-4-5-14(18-11-12)17(22)6-8-20(9-7-17)15(21)16(3)10-13(2)19-23-16/h4-5,11,22H,6-10H2,1-3H3
• InChIKey: KEHVSWKYSYZPFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(3,5-dimethyl-4H-1,2-oxazole-5-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(3,5-dimethyl-4,5-dihydroisoxazol-5-yl)carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.39759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7192259
• LogD (pH = 7.4): 0.8412777
• Log P: 0.8430778
• 摩尔折射率: 85.5367 cm^3
• 极化性: 33.260902 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.49
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2