6,7-dimethyl-4-[(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]-2H-chromen-2-one

• ChemBase编号: 838238
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(n2c(nn1)cccc2)C1CN(Cc2c3c(oc(=O)c2)cc(c(c3)C)C)CCC1
• Canonical SMILES: O=c1cc(CN2CCCC(C2)c2nnc3n2cccc3)c2c(o1)cc(c(c2)C)C
• InChI: InChI=1S/C23H24N4O2/c1-15-10-19-18(12-22(28)29-20(19)11-16(15)2)14-26-8-5-6-17(13-26)23-25-24-21-7-3-4-9-27(21)23/h3-4,7,9-12,17H,5-6,8,13-14H2,1-2H3
• InChIKey: GCAKBWALFBEIAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethyl-4-[(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]-2H-chromen-2-one
• IUPAC传统名: 6,7-dimethyl-4-[(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]chromen-2-one
• 别名: 6,7-dimethyl-4-[(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidin-1-yl)methyl]-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.19727798
• LogD (pH = 7.4): 1.9694642
• Log P: 2.9120986
• 摩尔折射率: 115.592 cm^3
• 极化性: 42.663204 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 2.53
• LOG S: -3.19
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 3