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

• ChemBase编号: 734799
• 分子式: C27H30N6O3
• 平均质量: 486.5655
• 单一同位素质量: 486.23793885
• SMILES: c1(c(n(c2nc(c3oc4c(c3)cccc4)ccn2)nc1)C)C(=O)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C27H30N6O3/c1-18-22(26(35)32-12-7-20(8-13-32)31-14-9-21(34)10-15-31)17-29-33(18)27-28-11-6-23(30-27)25-16-19-4-2-3-5-24(19)36-25/h2-6,11,16-17,20-21,34H,7-10,12-15H2,1H3
• InChIKey: IDTLFUQVYOOUEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}piperidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(1-{1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-methylpyrazole-4-carbonyl}piperidin-4-yl)piperidin-4-ol
• 别名: 1'-({1-[4-(1-benzofuran-2-yl)-2-pyrimidinyl]-5-methyl-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): -1.4320372
• LogD (pH = 7.4): 0.16131663
• Log P: 1.7689596
• 摩尔折射率: 137.7097 cm^3
• 极化性: 54.005527 Å^3
• 极化表面积: 100.52 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: 8
• 质子供体: 1
• Log P: 1.35
• LOG S: -5.6
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 4