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

• ChemBase编号: 709567
• 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)N3CC(COc4c(C)cccc4)CCC3)c[nH]c1ncn2
• Canonical SMILES: O=C(c1c[nH]c2n(c1=O)ncn2)N1CCCC(C1)COc1ccccc1C
• InChI: InChI=1S/C19H21N5O3/c1-13-5-2-3-7-16(13)27-11-14-6-4-8-23(10-14)17(25)15-9-20-19-21-12-22-24(19)18(15)26/h2-3,5,7,9,12,14H,4,6,8,10-11H2,1H3,(H,20,21,22)
• InChIKey: GFQTUHWNVMFQFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.944721
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9094309
• LogD (pH = 7.4): 1.9082731
• Log P: 1.9094486
• 摩尔折射率: 101.6555 cm^3
• 极化性: 37.452232 Å^3
• 极化表面积: 89.35 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: 1
• Log P: 1.45
• LOG S: -3.12
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4