5-ethyl-2-({4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 572988
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: n1(c(nnc1)CC1CCN(Cc2ncc(cc2)CC)CC1)c1ccccc1
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)Cc1nncn1c1ccccc1
• InChI: InChI=1S/C22H27N5/c1-2-18-8-9-20(23-15-18)16-26-12-10-19(11-13-26)14-22-25-24-17-27(22)21-6-4-3-5-7-21/h3-9,15,17,19H,2,10-14,16H2,1H3
• InChIKey: CUVQMZTVJHAGRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-({4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 5-ethyl-2-({4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)pyridine
• 别名: 5-ethyl-2-({4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.030925
• LogD (pH = 7.4): 2.705568
• Log P: 3.1205134
• 摩尔折射率: 120.5404 cm^3
• 极化性: 42.476116 Å^3
• 极化表面积: 46.84 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: 2.92
• LOG S: -2.02
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6