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

• ChemBase编号: 398328
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1C(CCn2cncc2)CCCC1
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN1CCCCC1CCn1cncc1)C
• InChI: InChI=1S/C23H30N4O2/c1-17-14-19(7-8-22(17)28-3)23-25-21(18(2)29-23)15-27-11-5-4-6-20(27)9-12-26-13-10-24-16-26/h7-8,10,13-14,16,20H,4-6,9,11-12,15H2,1-3H3
• InChIKey: OPLANKBAPQZZIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.31190974
• LogD (pH = 7.4): 2.2699807
• Log P: 3.3951075
• 摩尔折射率: 125.1617 cm^3
• 极化性: 44.4854 Å^3
• 极化表面积: 56.32 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: 6
• 质子供体: 0
• Log P: 3.8
• LOG S: -3.99
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6