(2-{2-[1-(3-fluoropyridin-4-yl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 634108
• 分子式: C17H24FN5
• 平均质量: 317.4043632
• 单一同位素质量: 317.20157401
• SMILES: c1(C2CN(c3c(F)cncc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)c1ccncc1F)C
• InChI: InChI=1S/C17H24FN5/c1-21(2)10-11-22-9-7-20-17(22)14-4-3-8-23(13-14)16-5-6-19-12-15(16)18/h5-7,9,12,14H,3-4,8,10-11,13H2,1-2H3
• InChIKey: VIZHIXJJZGACHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(3-fluoropyridin-4-yl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(3-fluoropyridin-4-yl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: (2-{2-[1-(3-fluoro-4-pyridinyl)-3-piperidinyl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.746494
• LogD (pH = 7.4): 0.05509848
• Log P: 1.6788441
• 摩尔折射率: 90.4996 cm^3
• 极化性: 33.848156 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 1.45
• LOG S: -1.75
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5