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

• ChemBase编号: 838344
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n12c(nnc1cccc2)C1CCN(CC1)CCOc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OCCN1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C21H26N4O/c1-2-17-7-3-4-8-19(17)26-16-15-24-13-10-18(11-14-24)21-23-22-20-9-5-6-12-25(20)21/h3-9,12,18H,2,10-11,13-16H2,1H3
• InChIKey: PCHXIEVKCHNIFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.01070241
• LogD (pH = 7.4): 1.6969409
• Log P: 3.010828
• 摩尔折射率: 106.514 cm^3
• 极化性: 39.898018 Å^3
• 极化表面积: 42.66 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: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.67
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 6