4-(4-fluorophenyl)-1-[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-ol

• ChemBase编号: 365465
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: c1(c(nn(c1C)C)C)c1nc(N2CCC(CC2)(c2ccc(cc2)F)O)ncc1
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)c1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C21H24FN5O/c1-14-19(15(2)26(3)25-14)18-8-11-23-20(24-18)27-12-9-21(28,10-13-27)16-4-6-17(22)7-5-16/h4-8,11,28H,9-10,12-13H2,1-3H3
• InChIKey: FVYWUZFDXJSMPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-ol
• IUPAC传统名: 4-(4-fluorophenyl)-1-[4-(trimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-ol
• 别名: 4-(4-fluorophenyl)-1-[4-(1,3,5-trimethyl-1H-pyrazol-4-yl)-2-pyrimidinyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.966638
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7347684
• LogD (pH = 7.4): 2.7374022
• Log P: 2.7374358
• 摩尔折射率: 118.9486 cm^3
• 极化性: 41.065388 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.73
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3