6-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 668929
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n12c(=O)c(C(=O)N3C(CCc4ccc(cc4)O)CCCC3)c[nH]c1ncn2
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1c[nH]c2n(c1=O)ncn2
• InChI: InChI=1S/C19H21N5O3/c25-15-8-5-13(6-9-15)4-7-14-3-1-2-10-23(14)17(26)16-11-20-19-21-12-22-24(19)18(16)27/h5-6,8-9,11-12,14,25H,1-4,7,10H2,(H,20,21,22)
• InChIKey: FAZNSZPWQQSNDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.370469
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3058689
• LogD (pH = 7.4): 2.3013775
• Log P: 2.3059294
• 摩尔折射率: 101.6726 cm^3
• 极化性: 37.454094 Å^3
• 极化表面积: 100.35 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: 2
• Log P: -0.51
• LOG S: -2.17
• 极化表面积: 103.59 Å^2
• 可自由旋转的化学键: 4