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

• ChemBase编号: 471686
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCC(CC1)(O)c1ccc(cn1)C)C
• InChI: InChI=1S/C19H25N3O3/c1-13(2)10-15-11-16(25-21-15)18(23)22-8-6-19(24,7-9-22)17-5-4-14(3)12-20-17/h4-5,11-13,24H,6-10H2,1-3H3
• InChIKey: VANYUACMWNKNHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(3-isobutyl-5-isoxazolyl)carbonyl]-4-(5-methyl-2-pyridinyl)-4-piperidinol

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): 1.6485885
• LogD (pH = 7.4): 1.7654458
• Log P: 1.7671793
• 摩尔折射率: 95.3561 cm^3
• 极化性: 36.018566 Å^3
• 极化表面积: 79.46 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: 0.27
• LOG S: -3.25
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4