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

• ChemBase编号: 755298
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: n1(c(nnc1C1CCN(C(=O)CO)CC1)CN1CCCCC1)C
• Canonical SMILES: OCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C16H27N5O2/c1-19-14(11-20-7-3-2-4-8-20)17-18-16(19)13-5-9-21(10-6-13)15(23)12-22/h13,22H,2-12H2,1H3
• InChIKey: VOPLLOSJXCHAJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-{4-[4-methyl-5-(piperidin-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-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 2-{4-[4-methyl-5-(piperidin-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): -2.4093835
• LogD (pH = 7.4): -1.1165472
• Log P: -0.9977336
• 摩尔折射率: 90.2778 cm^3
• 极化性: 33.887897 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: 0.1
• LOG S: -2.94
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4