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

• ChemBase编号: 835061
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(nnn(c1)CC1CCN(C(=O)Cn2c(ncc2)C)CC1)C(O)C
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)C(O)C)Cn1ccnc1C
• InChI: InChI=1S/C16H24N6O2/c1-12(23)15-10-22(19-18-15)9-14-3-6-20(7-4-14)16(24)11-21-8-5-17-13(21)2/h5,8,10,12,14,23H,3-4,6-7,9,11H2,1-2H3
• InChIKey: VDKGBDNRULTFCH-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-(2-methyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(1-hydroxyethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(2-methylimidazol-1-yl)ethanone
• 别名: 1-[1-({1-[(2-methyl-1H-imidazol-1-yl)acetyl]-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): -1.4830688
• LogD (pH = 7.4): -0.6981281
• Log P: -0.47973678
• 摩尔折射率: 100.4374 cm^3
• 极化性: 33.917862 Å^3
• 极化表面积: 89.07 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: -1.45
• LOG S: -1.7
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5