2-(1-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 845671
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1n(cc(n1)CCO)C1CCN(Cc2ncc(cc2)CC)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)Cc1ccc(cn1)CC
• InChI: InChI=1S/C17H25N5O/c1-2-14-3-4-15(18-11-14)12-21-8-5-17(6-9-21)22-13-16(7-10-23)19-20-22/h3-4,11,13,17,23H,2,5-10,12H2,1H3
• InChIKey: CBIOLZBBIGLNHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)ethanol
• 别名: 2-(1-{1-[(5-ethyl-2-pyridinyl)methyl]-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): -0.7173424
• LogD (pH = 7.4): 0.859529
• Log P: 1.1444336
• 摩尔折射率: 101.3383 cm^3
• 极化性: 34.55065 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.19
• LOG S: -0.34
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6