1-(4-{[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(pyridin-4-yl)ethan-1-one

• ChemBase编号: 371466
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(nnn(c1)CC1CCN(C(=O)Cc2ccncc2)CC1)C(O)C
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)C(O)C)Cc1ccncc1
• InChI: InChI=1S/C17H23N5O2/c1-13(23)16-12-22(20-19-16)11-15-4-8-21(9-5-15)17(24)10-14-2-6-18-7-3-14/h2-3,6-7,12-13,15,23H,4-5,8-11H2,1H3
• InChIKey: UTPAIOZFCZTUSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(pyridin-4-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(1-hydroxyethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(pyridin-4-yl)ethanone
• 别名: 1-(1-{[1-(4-pyridinylacetyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 13.818934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12076037
• LogD (pH = 7.4): 0.23240069
• Log P: 0.23408501
• 摩尔折射率: 101.2113 cm^3
• 极化性: 34.40805 Å^3
• 极化表面积: 84.14 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: 0.26
• LOG S: -1.83
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5