1-{1-[4-(2-methyl-1H-imidazol-4-yl)phenyl]ethyl}piperidine

• ChemBase编号: 688889
• 分子式: C17H23N3
• 平均质量: 269.38462
• 单一同位素质量: 269.18919775
• SMILES: n1c(c[nH]c1C)c1ccc(C(N2CCCCC2)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1nc([nH]c1)C)N1CCCCC1
• InChI: InChI=1S/C17H23N3/c1-13(20-10-4-3-5-11-20)15-6-8-16(9-7-15)17-12-18-14(2)19-17/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,18,19)
• InChIKey: IKUBSQQMHHUEJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.235796
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.019636
• LogD (pH = 7.4): 0.95057565
• Log P: 3.219254
• 摩尔折射率: 83.3212 cm^3
• 极化性: 33.62902 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.67
• LOG S: -3.29
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3