2-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole

• ChemBase编号: 487701
• 分子式: C18H16F2N4O
• 平均质量: 342.3426464
• 单一同位素质量: 342.12921759
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)c2ncc(cc2F)F)CCC1
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H16F2N4O/c19-12-8-13(20)16(21-9-12)18(25)24-7-3-4-11(10-24)17-22-14-5-1-2-6-15(14)23-17/h1-2,5-6,8-9,11H,3-4,7,10H2,(H,22,23)
• InChIKey: LWIXUIWWEJNJGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• 别名: 2-{1-[(3,5-difluoro-2-pyridinyl)carbonyl]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.727526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3611743
• LogD (pH = 7.4): 2.5565057
• Log P: 2.5597525
• 摩尔折射率: 87.8271 cm^3
• 极化性: 34.009384 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.77
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2