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

• ChemBase编号: 646701
• 分子式: C16H17F2N5O2
• 平均质量: 349.3352864
• 单一同位素质量: 349.13503125
• SMILES: c1(C(=O)N2CC(c3n(CC(=O)N)ccn3)CCC2)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCCC(C1)c1nccn1CC(=O)N
• InChI: InChI=1S/C16H17F2N5O2/c17-11-6-12(18)14(21-7-11)16(25)23-4-1-2-10(8-23)15-20-3-5-22(15)9-13(19)24/h3,5-7,10H,1-2,4,8-9H2,(H2,19,24)
• InChIKey: BARQYLHXTUDFLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.945087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5797394
• LogD (pH = 7.4): 0.025114708
• Log P: 0.049741115
• 摩尔折射率: 84.6749 cm^3
• 极化性: 31.60604 Å^3
• 极化表面积: 94.11 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: 4
• 质子供体: 1
• Log P: -1.7
• LOG S: -1.6
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4