3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 644394
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCC(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C19H22FN5O/c1-24-11-8-21-19(24)13-6-9-25(10-7-13)18(26)5-4-17-22-15-3-2-14(20)12-16(15)23-17/h2-3,8,11-13H,4-7,9-10H2,1H3,(H,22,23)
• InChIKey: LKAPJQPBJOUSTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 5-fluoro-2-{3-[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.900876
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5554454
• LogD (pH = 7.4): 1.4518042
• Log P: 1.4885159
• 摩尔折射率: 96.2229 cm^3
• 极化性: 37.68011 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.21
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4