4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(5-phenyl-1,2-oxazole-4-carbonyl)piperidine

• ChemBase编号: 710354
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(C(=O)N2CCC(c3n(CC4CC4)ccn3)CC2)c(onc1)c1ccccc1
• Canonical SMILES: O=C(c1cnoc1c1ccccc1)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C22H24N4O2/c27-22(19-14-24-28-20(19)17-4-2-1-3-5-17)25-11-8-18(9-12-25)21-23-10-13-26(21)15-16-6-7-16/h1-5,10,13-14,16,18H,6-9,11-12,15H2
• InChIKey: YMEOBLSNILQXQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(5-phenyl-1,2-oxazole-4-carbonyl)piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(5-phenyl-1,2-oxazole-4-carbonyl)piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(5-phenylisoxazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.801208
• LogD (pH = 7.4): 2.451043
• Log P: 2.4815602
• 摩尔折射率: 107.4159 cm^3
• 极化性: 41.54942 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: 0.95
• LOG S: -2.76
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5