5-(4-fluorophenyl)-2-methyl-4-[1-(1-phenyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]pyrimidine

• ChemBase编号: 395410
• 分子式: C26H24FN5O
• 平均质量: 441.5000632
• 单一同位素质量: 441.19648863
• SMILES: c1(C(=O)N2CC(c3c(cnc(n3)C)c3ccc(cc3)F)CCC2)cn(nc1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)C(=O)c1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C26H24FN5O/c1-18-28-15-24(19-9-11-22(27)12-10-19)25(30-18)20-6-5-13-31(16-20)26(33)21-14-29-32(17-21)23-7-3-2-4-8-23/h2-4,7-12,14-15,17,20H,5-6,13,16H2,1H3
• InChIKey: VAGXGOKVUWLMKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-2-methyl-4-[1-(1-phenyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]pyrimidine
• IUPAC传统名: 5-(4-fluorophenyl)-2-methyl-4-[1-(1-phenylpyrazole-4-carbonyl)piperidin-3-yl]pyrimidine
• 别名: 5-(4-fluorophenyl)-2-methyl-4-{1-[(1-phenyl-1H-pyrazol-4-yl)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): 4.166376
• LogD (pH = 7.4): 4.166508
• Log P: 4.1665096
• 摩尔折射率: 126.1665 cm^3
• 极化性: 48.89011 Å^3
• 极化表面积: 63.91 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: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -7.39
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4