1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-(3,4-difluorophenyl)piperidin-3-amine

• ChemBase编号: 641075
• 分子式: C19H26F2N4
• 平均质量: 348.4333464
• 单一同位素质量: 348.21255329
• SMILES: n1c(c[nH]c1CCCC)CN1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H26F2N4/c1-2-3-6-19-22-11-16(24-19)13-25-9-4-5-15(12-25)23-14-7-8-17(20)18(21)10-14/h7-8,10-11,15,23H,2-6,9,12-13H2,1H3,(H,22,24)
• InChIKey: BJCVKFQHEBTFMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-(3,4-difluorophenyl)piperidin-3-amine
• IUPAC传统名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-(3,4-difluorophenyl)piperidin-3-amine
• 别名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-(3,4-difluorophenyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 13.286635
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8189701
• LogD (pH = 7.4): 3.3103766
• Log P: 3.6158497
• 摩尔折射率: 97.2297 cm^3
• 极化性: 36.33537 Å^3
• 极化表面积: 43.95 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: 2
• 质子供体: 2
• Log P: 4.49
• LOG S: -4.87
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 5