4-[1-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 858935
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: Cc1nn2c(n1)nc(cc2O)CN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H21N5O3/c1-12-20-19-21-16(9-17(25)24(19)22-12)11-23-8-2-3-15(10-23)13-4-6-14(7-5-13)18(26)27/h4-7,9,15,25H,2-3,8,10-11H2,1H3,(H,26,27)
• InChIKey: LMNIJAISSDBZPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)piperidin-3-yl]benzoic acid
• 别名: 4-{1-[(7-hydroxy-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.935976
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.1841167
• LogD (pH = 7.4): -0.50518376
• Log P: -0.18645197
• 摩尔折射率: 111.4488 cm^3
• 极化性: 37.608154 Å^3
• 极化表面积: 103.85 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: 7
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.28
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 4