2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperidine

• ChemBase编号: 327420
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1n(cc(n1)CN1C(CCn2c(ncc2)C)CCCC1)c1ccccc1
• Canonical SMILES: Cc1nccn1CCC1CCCCN1Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C20H26N6/c1-17-21-11-14-24(17)13-10-19-7-5-6-12-25(19)15-18-16-26(23-22-18)20-8-3-2-4-9-20/h2-4,8-9,11,14,16,19H,5-7,10,12-13,15H2,1H3
• InChIKey: PRHSNLMUXHITGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperidine
• IUPAC传统名: 2-[2-(2-methylimidazol-1-yl)ethyl]-1-[(1-phenyl-1,2,3-triazol-4-yl)methyl]piperidine
• 别名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.12640196
• LogD (pH = 7.4): 2.071306
• Log P: 2.7011418
• 摩尔折射率: 103.856 cm^3
• 极化性: 40.15581 Å^3
• 极化表面积: 51.77 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: 2.24
• LOG S: -2.66
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6