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

• ChemBase编号: 457913
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1nc(cn1CC1CCN(C(=O)C2CCCCCC2)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C(=O)C1CCCCCC1
• InChI: InChI=1S/C17H28N4O2/c22-13-16-12-21(19-18-16)11-14-7-9-20(10-8-14)17(23)15-5-3-1-2-4-6-15/h12,14-15,22H,1-11,13H2
• InChIKey: KEOTXFPUMAILQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-cycloheptanecarbonylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methanol
• IUPAC传统名: {1-[(1-cycloheptanecarbonylpiperidin-4-yl)methyl]-1,2,3-triazol-4-yl}methanol
• 别名: (1-{[1-(cycloheptylcarbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.904898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6067208
• LogD (pH = 7.4): 1.606724
• Log P: 1.6067243
• 摩尔折射率: 99.9556 cm^3
• 极化性: 34.18938 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.1
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4