4-(5-methylpyridin-2-yl)-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-4-ol

• ChemBase编号: 760412
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(cc(no1)C(C)C)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C18H23N3O3/c1-12(2)14-10-15(24-20-14)17(22)21-8-6-18(23,7-9-21)16-5-4-13(3)11-19-16/h4-5,10-12,23H,6-9H2,1-3H3
• InChIKey: CEPKVSIVZLJRGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.397558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4599872
• LogD (pH = 7.4): 1.5768443
• Log P: 1.5785778
• 摩尔折射率: 90.781 cm^3
• 极化性: 34.183384 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: -0.26
• LOG S: -2.69
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3