3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 782090
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1c([nH]nc1CCC(=O)N1CCC(c2ncc(cc2)C)(CC1)O)N
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C16H22N6O2/c1-11-2-3-12(18-10-11)16(24)6-8-22(9-7-16)14(23)5-4-13-19-15(17)21-20-13/h2-3,10,24H,4-9H2,1H3,(H3,17,19,20,21)
• InChIKey: AWCGJQNPDMCVKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Log P: 0.056672767
• 摩尔折射率: 90.9653 cm^3
• 极化性: 33.72313 Å^3
• 极化表面积: 121.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.454828
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.094749026
• LogD (pH = 7.4): 0.018892199

Provided by Chembridge

• Log P: -0.94
• LOG S: -2.12
• 极化表面积: 121.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 3