1-(1H-imidazol-2-ylmethyl)-3-[2-(2-methylphenyl)ethyl]piperidine

• ChemBase编号: 538121
• 分子式: C18H25N3
• 平均质量: 283.4112
• 单一同位素质量: 283.20484782
• SMILES: n1c([nH]cc1)CN1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1CCC1CCCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C18H25N3/c1-15-5-2-3-7-17(15)9-8-16-6-4-12-21(13-16)14-18-19-10-11-20-18/h2-3,5,7,10-11,16H,4,6,8-9,12-14H2,1H3,(H,19,20)
• InChIKey: QCKDVNJBNBPFOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-2-ylmethyl)-3-[2-(2-methylphenyl)ethyl]piperidine
• IUPAC传统名: 1-(1H-imidazol-2-ylmethyl)-3-[2-(2-methylphenyl)ethyl]piperidine
• 别名: 1-(1H-imidazol-2-ylmethyl)-3-[2-(2-methylphenyl)ethyl]piperidine

理论计算性质

JChem

• Acid pKa: 12.618491
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5101606
• LogD (pH = 7.4): 3.0972147
• Log P: 3.6210406
• 摩尔折射率: 87.8343 cm^3
• 极化性: 33.987183 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 3.91
• LOG S: -3.63
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5