1-(1-{1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(propan-2-yl)-1H-pyrazole-4-carbonyl}piperidin-4-yl)piperidin-4-ol

• ChemBase编号: 761591
• 分子式: C27H33FN6O2
• 平均质量: 492.5883232
• 单一同位素质量: 492.26490255
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C(C)C)C(=O)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1cnn(c1C(C)C)c1nccc(n1)c1ccccc1F
• InChI: InChI=1S/C27H33FN6O2/c1-18(2)25-22(26(36)33-13-8-19(9-14-33)32-15-10-20(35)11-16-32)17-30-34(25)27-29-12-7-24(31-27)21-5-3-4-6-23(21)28/h3-7,12,17-20,35H,8-11,13-16H2,1-2H3
• InChIKey: MKQLDOBXEFDKBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(propan-2-yl)-1H-pyrazole-4-carbonyl}piperidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(1-{1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-isopropylpyrazole-4-carbonyl}piperidin-4-yl)piperidin-4-ol
• 别名: 1'-({1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-isopropyl-1H-pyrazol-4-yl}carbonyl)-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.47917193
• LogD (pH = 7.4): 1.1158384
• Log P: 2.7200322
• 摩尔折射率: 138.2031 cm^3
• 极化性: 52.95618 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: 1.65
• LOG S: -5.23
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4