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

• ChemBase编号: 737168
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(nnn(c1)CC1CCN(C(=O)Cn2nccc2)CC1)C(O)C
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)C(O)C)Cn1cccn1
• InChI: InChI=1S/C15H22N6O2/c1-12(22)14-10-21(18-17-14)9-13-3-7-19(8-4-13)15(23)11-20-6-2-5-16-20/h2,5-6,10,12-13,22H,3-4,7-9,11H2,1H3
• InChIKey: DRQZDVBDRJDSBW-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-(1H-pyrazol-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-(pyrazol-1-yl)ethanone
• 别名: 1-(1-{[1-(1H-pyrazol-1-ylacetyl)-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): -0.2802608
• LogD (pH = 7.4): -0.28014907
• Log P: -0.2801475
• 摩尔折射率: 107.0486 cm^3
• 极化性: 32.15574 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: -1.25
• LOG S: -1.76
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5