1-ethyl-3-{4-phenyl-1-[(3-propyl-1,2-oxazol-5-yl)methyl]-1H-imidazol-5-yl}piperidine

• ChemBase编号: 587683
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: n1(c(c(nc1)c1ccccc1)C1CN(CCC1)CC)Cc1onc(c1)CCC
• Canonical SMILES: CCCc1noc(c1)Cn1cnc(c1C1CCCN(C1)CC)c1ccccc1
• InChI: InChI=1S/C23H30N4O/c1-3-9-20-14-21(28-25-20)16-27-17-24-22(18-10-6-5-7-11-18)23(27)19-12-8-13-26(4-2)15-19/h5-7,10-11,14,17,19H,3-4,8-9,12-13,15-16H2,1-2H3
• InChIKey: LYPNVFXGPQEHLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-{4-phenyl-1-[(3-propyl-1,2-oxazol-5-yl)methyl]-1H-imidazol-5-yl}piperidine
• IUPAC传统名: 1-ethyl-3-{5-phenyl-3-[(3-propyl-1,2-oxazol-5-yl)methyl]imidazol-4-yl}piperidine
• 别名: 1-ethyl-3-{4-phenyl-1-[(3-propylisoxazol-5-yl)methyl]-1H-imidazol-5-yl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5479504
• LogD (pH = 7.4): 2.335321
• Log P: 4.125547
• 摩尔折射率: 113.7452 cm^3
• 极化性: 44.51099 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.18
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 7