{4-benzyl-1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}methanol

• ChemBase编号: 580624
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(nc(nc(c1)N1CCC(Cc2ccccc2)(CC1)CO)C)n1nccc1
• Canonical SMILES: OCC1(CCN(CC1)c1nc(C)nc(c1)n1cccn1)Cc1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-17-23-19(14-20(24-17)26-11-5-10-22-26)25-12-8-21(16-27,9-13-25)15-18-6-3-2-4-7-18/h2-7,10-11,14,27H,8-9,12-13,15-16H2,1H3
• InChIKey: VYSUANFIXQLYBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-benzyl-1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}methanol
• IUPAC传统名: {4-benzyl-1-[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}methanol
• 别名: {4-benzyl-1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.094916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.589821
• LogD (pH = 7.4): 3.7082405
• Log P: 3.7853549
• 摩尔折射率: 108.4004 cm^3
• 极化性: 40.14432 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.67
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5