3-(1-methyl-1H-imidazol-2-yl)-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidine

• ChemBase编号: 454547
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C16H22N4O2/c1-11(2)14-9-13(18-22-14)16(21)20-7-4-5-12(10-20)15-17-6-8-19(15)3/h6,8-9,11-12H,4-5,7,10H2,1-3H3
• InChIKey: XHZBGRUTZVEWER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazol-2-yl)-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidine
• IUPAC传统名: 1-(5-isopropyl-1,2-oxazole-3-carbonyl)-3-(1-methylimidazol-2-yl)piperidine
• 别名: 1-[(5-isopropylisoxazol-3-yl)carbonyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0801891
• LogD (pH = 7.4): 1.7317865
• Log P: 1.762571
• 摩尔折射率: 84.0795 cm^3
• 极化性: 31.281979 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.17
• LOG S: -2.57
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3