2-{1-[(1-cyclobutylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}propan-2-ol

• ChemBase编号: 687323
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(nnn(c1)CC1CCN(CC1)C1CCC1)C(O)(C)C
• Canonical SMILES: CC(c1nnn(c1)CC1CCN(CC1)C1CCC1)(O)C
• InChI: InChI=1S/C15H26N4O/c1-15(2,20)14-11-19(17-16-14)10-12-6-8-18(9-7-12)13-4-3-5-13/h11-13,20H,3-10H2,1-2H3
• InChIKey: WZOHDMXLBIAPBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-cyclobutylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}propan-2-ol
• IUPAC传统名: 2-{1-[(1-cyclobutylpiperidin-4-yl)methyl]-1,2,3-triazol-4-yl}propan-2-ol
• 别名: 2-{1-[(1-cyclobutyl-4-piperidinyl)methyl]-1H-1,2,3-triazol-4-yl}-2-propanol

理论计算性质

JChem

• Acid pKa: 13.692961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6627306
• LogD (pH = 7.4): -0.41319886
• Log P: 1.7334224
• 摩尔折射率: 90.9006 cm^3
• 极化性: 30.804176 Å^3
• 极化表面积: 54.18 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: 0.47
• LOG S: -0.62
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4