6-{1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase编号: 525943
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1n(cc(n1)CN1CC(c2cc(ncn2)O)CCC1)c1ccccc1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C18H20N6O/c25-18-9-17(19-13-20-18)14-5-4-8-23(10-14)11-15-12-24(22-21-15)16-6-2-1-3-7-16/h1-3,6-7,9,12-14H,4-5,8,10-11H2,(H,19,20,25)
• InChIKey: PZIDPGWXWIQLQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC传统名: 6-{1-[(1-phenyl-1,2,3-triazol-4-yl)methyl]piperidin-3-yl}pyrimidin-4-ol
• 别名: 6-{1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.398149
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2987065
• LogD (pH = 7.4): 2.5263138
• Log P: 2.625419
• 摩尔折射率: 95.9896 cm^3
• 极化性: 36.701992 Å^3
• 极化表面积: 79.96 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: 6
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.06
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4