3,5-difluoro-2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]pyridine

• ChemBase编号: 329533
• 分子式: C16H16F2N4O2
• 平均质量: 334.3206464
• 单一同位素质量: 334.12413221
• SMILES: c1(C(=O)N2CC(C(=O)c3n(ccn3)C)CCC2)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C16H16F2N4O2/c1-21-6-4-19-15(21)14(23)10-3-2-5-22(9-10)16(24)13-12(18)7-11(17)8-20-13/h4,6-8,10H,2-3,5,9H2,1H3
• InChIKey: MOLVQPFLCNEJCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 3,5-difluoro-2-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]pyridine
• 别名: {1-[(3,5-difluoro-2-pyridinyl)carbonyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.68907
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1746371
• LogD (pH = 7.4): 1.1906197
• Log P: 1.1908281
• 摩尔折射率: 82.2074 cm^3
• 极化性: 30.358473 Å^3
• 极化表面积: 68.09 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: 4
• 质子供体: 0
• Log P: -0.6
• LOG S: -2.44
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3