4-{[1-(2-methoxyphenyl)-5-(2-methyloxolan-2-yl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

• ChemBase编号: 816370
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)C1(OCCC1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1C1(C)CCCO1)CC1CCN(CC1)C
• InChI: InChI=1S/C21H30N4O2/c1-21(11-6-14-27-21)20-22-19(15-16-9-12-24(2)13-10-16)23-25(20)17-7-4-5-8-18(17)26-3/h4-5,7-8,16H,6,9-15H2,1-3H3
• InChIKey: IRGAOTOLNBWYQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-methoxyphenyl)-5-(2-methyloxolan-2-yl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• IUPAC传统名: 4-{[1-(2-methoxyphenyl)-5-(2-methyloxolan-2-yl)-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• 别名: 4-{[1-(2-methoxyphenyl)-5-(2-methyltetrahydrofuran-2-yl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.15594566
• LogD (pH = 7.4): 1.5337659
• Log P: 3.0535023
• 摩尔折射率: 107.8765 cm^3
• 极化性: 41.821156 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.32
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5