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

• ChemBase编号: 831765
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(C(=O)N2CCC(C(c3n(ccn3)C)O)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCC(CC1)C(c1nccn1C)O)C
• InChI: InChI=1S/C18H26N4O3/c1-12(2)10-14-11-15(25-20-14)18(24)22-7-4-13(5-8-22)16(23)17-19-6-9-21(17)3/h6,9,11-13,16,23H,4-5,7-8,10H2,1-3H3
• InChIKey: KFDSRYBINCIMNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)({1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-4-yl})methanol
• IUPAC传统名: (1-methylimidazol-2-yl)({1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-4-yl})methanol
• 别名: {1-[(3-isobutyl-5-isoxazolyl)carbonyl]-4-piperidinyl}(1-methyl-1H-imidazol-2-yl)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): 0.6498491
• LogD (pH = 7.4): 1.0047113
• Log P: 1.0127407
• 摩尔折射率: 94.696 cm^3
• 极化性: 35.598083 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: -0.26
• LOG S: -2.81
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 5