2-hydroxy-1-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 482603
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1(c(nnc1C1CCN(C(=O)CO)CC1)CN1CCCC1)C
• Canonical SMILES: OCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C15H25N5O2/c1-18-13(10-19-6-2-3-7-19)16-17-15(18)12-4-8-20(9-5-12)14(22)11-21/h12,21H,2-11H2,1H3
• InChIKey: OXUWJRRKPANIJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-hydroxy-1-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.632835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9726658
• LogD (pH = 7.4): -1.5941714
• Log P: -1.4423022
• 摩尔折射率: 85.6768 cm^3
• 极化性: 32.05373 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.35
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4