2-(dimethyl-1,2-oxazol-4-yl)-1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 782957
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(CC(=O)N2CCC(CC2)(c2cnccc2)O)c(onc1C)C
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccnc1)Cc1c(C)noc1C
• InChI: InChI=1S/C17H21N3O3/c1-12-15(13(2)23-19-12)10-16(21)20-8-5-17(22,6-9-20)14-4-3-7-18-11-14/h3-4,7,11,22H,5-6,8-10H2,1-2H3
• InChIKey: UZBWTCDNMSBOEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]ethanone
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-(3-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.7855625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3590184
• LogD (pH = 7.4): -0.30523267
• Log P: -0.30449048
• 摩尔折射率: 86.234 cm^3
• 极化性: 32.546394 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: 0.41
• LOG S: -3.17
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3