[1-(1-{1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}piperidin-4-yl)piperidin-3-yl]methanol

• ChemBase编号: 787068
• 分子式: C26H31FN6O2
• 平均质量: 478.5617432
• 单一同位素质量: 478.24925248
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C)C(=O)N1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1ccccc1F
• InChI: InChI=1S/C26H31FN6O2/c1-18-22(25(35)31-13-9-20(10-14-31)32-12-4-5-19(16-32)17-34)15-29-33(18)26-28-11-8-24(30-26)21-6-2-3-7-23(21)27/h2-3,6-8,11,15,19-20,34H,4-5,9-10,12-14,16-17H2,1H3
• InChIKey: MJFXNQCLKDBQPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-{1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}piperidin-4-yl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(1-{1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carbonyl}piperidin-4-yl)piperidin-3-yl]methanol
• 别名: [1'-({1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-methyl-1H-pyrazol-4-yl}carbonyl)-1,4'-bipiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.431449
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.024564
• LogD (pH = 7.4): 0.3311362
• Log P: 2.3346946
• 摩尔折射率: 133.9267 cm^3
• 极化性: 51.118 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.34
• LOG S: -5.16
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5