6-[3-(piperidin-1-ylmethyl)piperidine-1-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 595542
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n12c(=O)c(C(=O)N3CC(CN4CCCCC4)CCC3)c[nH]c1ncn2
• Canonical SMILES: O=C(c1c[nH]c2n(c1=O)ncn2)N1CCCC(C1)CN1CCCCC1
• InChI: InChI=1S/C17H24N6O2/c24-15(14-9-18-17-19-12-20-23(17)16(14)25)22-8-4-5-13(11-22)10-21-6-2-1-3-7-21/h9,12-13H,1-8,10-11H2,(H,18,19,20)
• InChIKey: LBMOIOKOFUIDLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(piperidin-1-ylmethyl)piperidine-1-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 6-[3-(piperidin-1-ylmethyl)piperidine-1-carbonyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 6-{[3-(1-piperidinylmethyl)-1-piperidinyl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.125053
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7927988
• LogD (pH = 7.4): -1.6106521
• Log P: 0.157259
• 摩尔折射率: 96.2232 cm^3
• 极化性: 35.422222 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.27
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 3