4-{[3-(oxan-4-yl)-1-phenyl-1H-1,2,4-triazol-5-yl]methyl}piperidine

• ChemBase编号: 772938
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1n(c(nc1C1CCOCC1)CC1CCNCC1)c1ccccc1
• Canonical SMILES: N1CCC(CC1)Cc1nc(nn1c1ccccc1)C1CCOCC1
• InChI: InChI=1S/C19H26N4O/c1-2-4-17(5-3-1)23-18(14-15-6-10-20-11-7-15)21-19(22-23)16-8-12-24-13-9-16/h1-5,15-16,20H,6-14H2
• InChIKey: OBXVNANOUAZBIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(oxan-4-yl)-1-phenyl-1H-1,2,4-triazol-5-yl]methyl}piperidine
• IUPAC传统名: 4-{[5-(oxan-4-yl)-2-phenyl-1,2,4-triazol-3-yl]methyl}piperidine
• 别名: 4-{[1-phenyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7985974
• LogD (pH = 7.4): -0.25706634
• Log P: 2.5567253
• 摩尔折射率: 96.4163 cm^3
• 极化性: 37.386734 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.68
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 4