3-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidine-1-carbonyl}pyridin-1-ium-1-olate

• ChemBase编号: 548775
• 分子式: C22H21FN4O2
• 平均质量: 392.4261432
• 单一同位素质量: 392.16485415
• SMILES: N1(C(=O)c2c[n+]([O-])ccc2)CC(c2c(cnc(n2)C)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)C(=O)c1ccc[n+](c1)[O-])C
• InChI: InChI=1S/C22H21FN4O2/c1-15-24-12-20(16-6-8-19(23)9-7-16)21(25-15)17-4-2-10-26(13-17)22(28)18-5-3-11-27(29)14-18/h3,5-9,11-12,14,17H,2,4,10,13H2,1H3
• InChIKey: SLQQQJQNMNIZLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• IUPAC传统名: 3-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• 别名: 5-(4-fluorophenyl)-2-methyl-4-{1-[(1-oxido-3-pyridinyl)carbonyl]-3-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.61139
• LogD (pH = 7.4): 1.6115193
• Log P: 1.611521
• 摩尔折射率: 108.9602 cm^3
• 极化性: 41.37425 Å^3
• 极化表面积: 73.03 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: 5
• 质子供体: 0
• Log P: 1.04
• LOG S: -5.75
• 极化表面积: 73.03 Å^2
• 可自由旋转的化学键: 3