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

• ChemBase编号: 428946
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n1nc(cn1CC1CCN(Cc2cn(nc2)C)CC1)c1ccccc1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(CC1)Cn1nnc(c1)c1ccccc1
• InChI: InChI=1S/C19H24N6/c1-23-12-17(11-20-23)13-24-9-7-16(8-10-24)14-25-15-19(21-22-25)18-5-3-2-4-6-18/h2-6,11-12,15-16H,7-10,13-14H2,1H3
• InChIKey: NZLGYNKIMQZBSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.037869852
• LogD (pH = 7.4): 1.7330357
• Log P: 2.6930459
• 摩尔折射率: 121.8677 cm^3
• 极化性: 39.000416 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.48
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5