1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 843582
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1=C(CC(O1)CN1CCC(c2ncc(cc2)C)(CC1)O)CC
• Canonical SMILES: CCC1=NOC(C1)CN1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C17H25N3O2/c1-3-14-10-15(22-19-14)12-20-8-6-17(21,7-9-20)16-5-4-13(2)11-18-16/h4-5,11,15,21H,3,6-10,12H2,1-2H3
• InChIKey: WGNUJOTUSCADMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.399293
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43231264
• LogD (pH = 7.4): 1.308665
• Log P: 1.8589102
• 摩尔折射率: 85.6941 cm^3
• 极化性: 33.554176 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.34
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4