(1-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanol

• ChemBase编号: 451901
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1n(cc(n1)CO)C1CCN(Cc2cnc(nc2)C2CCCCC2)CC1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C19H28N6O/c26-14-17-13-25(23-22-17)18-6-8-24(9-7-18)12-15-10-20-19(21-11-15)16-4-2-1-3-5-16/h10-11,13,16,18,26H,1-9,12,14H2
• InChIKey: SILPQHHKOHBNBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC传统名: (1-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)methanol
• 别名: (1-{1-[(2-cyclohexyl-5-pyrimidinyl)methyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.902028
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5402594
• LogD (pH = 7.4): 1.1301979
• Log P: 1.5282884
• 摩尔折射率: 112.1667 cm^3
• 极化性: 38.535023 Å^3
• 极化表面积: 79.96 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: 6
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.17
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 5