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

• ChemBase编号: 553959
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(nc(nn1CCc1ccccc1)CCOC)CC1N(C)CCCC1
• Canonical SMILES: COCCc1nn(c(n1)CC1CCCCN1C)CCc1ccccc1
• InChI: InChI=1S/C20H30N4O/c1-23-13-7-6-10-18(23)16-20-21-19(12-15-25-2)22-24(20)14-11-17-8-4-3-5-9-17/h3-5,8-9,18H,6-7,10-16H2,1-2H3
• InChIKey: CDSTYABWBCNRAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 39.121235 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.35351014
• LogD (pH = 7.4): 2.1287844
• Log P: 3.2916775
• 摩尔折射率: 113.6616 cm^3

Provided by Chembridge

• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.12