1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[(2-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 542892
• 分子式: C17H23N3S
• 平均质量: 301.44962
• 单一同位素质量: 301.16126875
• SMILES: c1(c(nc[nH]1)C)CN1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1SC1CCN(CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H23N3S/c1-13-5-3-4-6-17(13)21-15-7-9-20(10-8-15)11-16-14(2)18-12-19-16/h3-6,12,15H,7-11H2,1-2H3,(H,18,19)
• InChIKey: SBXBCBAQXRTJMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[(2-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 1-[(5-methyl-3H-imidazol-4-yl)methyl]-4-[(2-methylphenyl)sulfanyl]piperidine
• 别名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[(2-methylphenyl)thio]piperidine

理论计算性质

JChem

• Acid pKa: 14.055681
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.00644043
• LogD (pH = 7.4): 1.855516
• Log P: 2.5915089
• 摩尔折射率: 91.444 cm^3
• 极化性: 35.175537 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.0
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4