1-[2-(2-methoxy-4-methylphenoxy)ethyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase编号: 823673
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(n2c(nn1)cccc2)C1CN(CCOc2c(cc(cc2)C)OC)CCC1
• Canonical SMILES: COc1cc(C)ccc1OCCN1CCCC(C1)c1nnc2n1cccc2
• InChI: InChI=1S/C21H26N4O2/c1-16-8-9-18(19(14-16)26-2)27-13-12-24-10-5-6-17(15-24)21-23-22-20-7-3-4-11-25(20)21/h3-4,7-9,11,14,17H,5-6,10,12-13,15H2,1-2H3
• InChIKey: KNJBADREXXBWOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methoxy-4-methylphenoxy)ethyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC传统名: 1-[2-(2-methoxy-4-methylphenoxy)ethyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• 别名: 3-{1-[2-(2-methoxy-4-methylphenoxy)ethyl]piperidin-3-yl}[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.21582045
• LogD (pH = 7.4): 1.5507964
• Log P: 2.5644956
• 摩尔折射率: 108.2222 cm^3
• 极化性: 40.567825 Å^3
• 极化表面积: 51.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.24
• 极化表面积: 51.89 Å^2
• 可自由旋转的化学键: 6