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

• ChemBase编号: 817028
• 分子式: C19H18F2N4O
• 平均质量: 356.3692264
• 单一同位素质量: 356.14486766
• SMILES: c1(C(=O)N2CC(Cc3nc4c([nH]3)cccc4)CCC2)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H18F2N4O/c20-13-9-14(21)18(22-10-13)19(26)25-7-3-4-12(11-25)8-17-23-15-5-1-2-6-16(15)24-17/h1-2,5-6,9-10,12H,3-4,7-8,11H2,(H,23,24)
• InChIKey: ZCWRIIRDWSEUIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.827973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4352858
• LogD (pH = 7.4): 2.6663668
• Log P: 2.6704004
• 摩尔折射率: 92.4792 cm^3
• 极化性: 35.842266 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.06
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3