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

• ChemBase编号: 388933
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1c(occ1CN1C(CCc2n(ccn2)C)CCCC1)c1ccccc1
• Canonical SMILES: Cn1ccnc1CCC1CCCCN1Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C21H26N4O/c1-24-14-12-22-20(24)11-10-19-9-5-6-13-25(19)15-18-16-26-21(23-18)17-7-3-2-4-8-17/h2-4,7-8,12,14,16,19H,5-6,9-11,13,15H2,1H3
• InChIKey: GLYZHKCKDAZMIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.025562683
• LogD (pH = 7.4): 2.3287816
• Log P: 3.3014288
• 摩尔折射率: 112.9472 cm^3
• 极化性: 40.21384 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.14
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6