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

• ChemBase编号: 493013
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N1C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1c[nH]c2n(c1=O)nc(n2)C
• InChI: InChI=1S/C19H21N5O3/c1-12-21-19-20-11-15(18(26)24(19)22-12)17(25)23-9-4-3-8-16(23)13-6-5-7-14(10-13)27-2/h5-7,10-11,16H,3-4,8-9H2,1-2H3,(H,20,21,22)
• InChIKey: XWCVXDCQSJFRHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.967248
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5861468
• LogD (pH = 7.4): 2.58503
• Log P: 2.586164
• 摩尔折射率: 101.4233 cm^3
• 极化性: 37.44403 Å^3
• 极化表面积: 89.35 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: 1.25
• LOG S: -2.95
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3