(1-methyl-1H-imidazol-2-yl)[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]methanol

• ChemBase编号: 833350
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(noc(c1)CCC)C(=O)N1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C17H24N4O3/c1-3-4-13-11-14(19-24-13)17(23)21-8-5-12(6-9-21)15(22)16-18-7-10-20(16)2/h7,10-12,15,22H,3-6,8-9H2,1-2H3
• InChIKey: ULDJNTCCZUPHNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]methanol
• IUPAC传统名: (1-methylimidazol-2-yl)[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]methanol
• 别名: (1-methyl-1H-imidazol-2-yl){1-[(5-propyl-3-isoxazolyl)carbonyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 13.328665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7188577
• LogD (pH = 7.4): 1.073719
• Log P: 1.0817486
• 摩尔折射率: 90.3532 cm^3
• 极化性: 33.76894 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: -0.4
• LOG S: -2.59
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 5