2-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethan-1-ol

• ChemBase编号: 745701
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1n(cc(n1)CCO)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C15H21N5O/c21-9-5-14-12-20(18-17-14)15-3-7-19(8-4-15)11-13-2-1-6-16-10-13/h1-2,6,10,12,15,21H,3-5,7-9,11H2
• InChIKey: ONBNPCHTKQCYCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,2,3-triazol-4-yl}ethanol
• 别名: 2-{1-[1-(3-pyridinylmethyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.52424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4851992
• LogD (pH = 7.4): -0.71161884
• Log P: 0.10497171
• 摩尔折射率: 92.2183 cm^3
• 极化性: 30.947754 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: -1.22
• LOG S: 0.54
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5