1-[(3-chloro-4,5-diethoxyphenyl)methyl]-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

• ChemBase编号: 455671
• 分子式: C19H27ClN4O2
• 平均质量: 378.89628
• 单一同位素质量: 378.1822538
• SMILES: n1c([nH]nc1C)C1CCN(Cc2cc(c(c(c2)OCC)OCC)Cl)CC1
• Canonical SMILES: CCOc1cc(CN2CCC(CC2)c2[nH]nc(n2)C)cc(c1OCC)Cl
• InChI: InChI=1S/C19H27ClN4O2/c1-4-25-17-11-14(10-16(20)18(17)26-5-2)12-24-8-6-15(7-9-24)19-21-13(3)22-23-19/h10-11,15H,4-9,12H2,1-3H3,(H,21,22,23)
• InChIKey: VQVMRAVRJWOILM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloro-4,5-diethoxyphenyl)methyl]-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine
• IUPAC传统名: 1-[(3-chloro-4,5-diethoxyphenyl)methyl]-4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine
• 别名: 1-(3-chloro-4,5-diethoxybenzyl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 10.644183
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4322579
• LogD (pH = 7.4): 3.0520284
• Log P: 3.3791869
• 摩尔折射率: 105.5519 cm^3
• 极化性: 39.998394 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.62
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 7