4-(2-fluorophenyl)-2-{5-methyl-4-[4-(piperidin-1-yl)piperidine-1-carbonyl]-1H-pyrazol-1-yl}pyrimidine

• ChemBase编号: 822374
• 分子式: C25H29FN6O
• 平均质量: 448.5357632
• 单一同位素质量: 448.2386878
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C)C(=O)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1ccccc1F)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C25H29FN6O/c1-18-21(24(33)31-15-10-19(11-16-31)30-13-5-2-6-14-30)17-28-32(18)25-27-12-9-23(29-25)20-7-3-4-8-22(20)26/h3-4,7-9,12,17,19H,2,5-6,10-11,13-16H2,1H3
• InChIKey: NVDMVKPXQZKXKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluorophenyl)-2-{5-methyl-4-[4-(piperidin-1-yl)piperidine-1-carbonyl]-1H-pyrazol-1-yl}pyrimidine
• IUPAC传统名: 4-(2-fluorophenyl)-2-{5-methyl-4-[4-(piperidin-1-yl)piperidine-1-carbonyl]pyrazol-1-yl}pyrimidine
• 别名: 1'-({1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-methyl-1H-pyrazol-4-yl}carbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.029101335
• LogD (pH = 7.4): 1.2279093
• Log P: 3.3648436
• 摩尔折射率: 127.6252 cm^3
• 极化性: 48.64897 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.86
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4