{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 660868
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2cnc(nc2)C2CCCCC2)CC1)O
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C21H31N5O/c1-25-12-9-22-21(25)19(27)17-7-10-26(11-8-17)15-16-13-23-20(24-14-16)18-5-3-2-4-6-18/h9,12-14,17-19,27H,2-8,10-11,15H2,1H3
• InChIKey: DNRKJKSQOBCBJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: {1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}(1-methylimidazol-2-yl)methanol
• 别名: {1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09531995
• LogD (pH = 7.4): 2.0067732
• Log P: 2.3788526
• 摩尔折射率: 107.1703 cm^3
• 极化性: 41.25231 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: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.01
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5