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

• ChemBase编号: 768699
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(=O)CO)CCC1)C
• Canonical SMILES: OCC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C16H27N5O2/c1-19-14(11-20-7-3-2-4-8-20)17-18-16(19)13-6-5-9-21(10-13)15(23)12-22/h13,22H,2-12H2,1H3
• InChIKey: RNYFYLYQLIJQAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-{3-[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-{3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 2-{3-[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: 13.632644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.252325
• LogD (pH = 7.4): -0.9603514
• Log P: -0.84182614
• 摩尔折射率: 90.1238 cm^3
• 极化性: 33.887817 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: 0.14
• LOG S: -2.97
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4