4-(1H-imidazol-1-ylmethyl)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-4-ol

• ChemBase编号: 591620
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(C(=O)N2CCC(CC2)(Cn2cncc2)O)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCC(CC1)(O)Cn1cncc1)C
• InChI: InChI=1S/C17H24N4O3/c1-13(2)9-14-10-15(24-19-14)16(22)21-6-3-17(23,4-7-21)11-20-8-5-18-12-20/h5,8,10,12-13,23H,3-4,6-7,9,11H2,1-2H3
• InChIKey: UTNMPQSLBNBRTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-[(3-isobutyl-5-isoxazolyl)carbonyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.2515745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26223528
• LogD (pH = 7.4): 0.20225638
• Log P: 0.26803377
• 摩尔折射率: 90.1717 cm^3
• 极化性: 33.76975 Å^3
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.4
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 5