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

• ChemBase编号: 548289
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C22H24N4O2/c27-22(19-13-20(28-24-19)17-5-2-1-3-6-17)26-11-4-7-18(15-26)21-23-10-12-25(21)14-16-8-9-16/h1-3,5-6,10,12-13,16,18H,4,7-9,11,14-15H2
• InChIKey: ONKVARVUIXUEAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(5-phenylisoxazol-3-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.356681
• LogD (pH = 7.4): 2.9945347
• Log P: 3.023318
• 摩尔折射率: 106.8899 cm^3
• 极化性: 41.550694 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -3.05
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5