5-fluoro-2-{1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-1H-1,3-benzodiazole

• ChemBase编号: 748049
• 分子式: C19H24FN5
• 平均质量: 341.4257632
• 单一同位素质量: 341.20157401
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(Cc2n(ccn2)CCC)CC1
• Canonical SMILES: CCCn1ccnc1CN1CCC(CC1)c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C19H24FN5/c1-2-8-25-11-7-21-18(25)13-24-9-5-14(6-10-24)19-22-16-4-3-15(20)12-17(16)23-19/h3-4,7,11-12,14H,2,5-6,8-10,13H2,1H3,(H,22,23)
• InChIKey: GAZKHCDGYPSXOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-{1-[(1-propylimidazol-2-yl)methyl]piperidin-4-yl}-1H-1,3-benzodiazole
• 别名: 5-fluoro-2-{1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-1H-benzimidazole

理论计算性质

JChem

• Log P: 2.7940724
• 摩尔折射率: 96.4156 cm^3
• 极化性: 37.90943 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.459117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5026397
• LogD (pH = 7.4): 2.435792

Provided by Chembridge

• Log P: 3.17
• LOG S: -3.39
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1