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

• ChemBase编号: 468936
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n1nc(cn1CC1CCN(Cc2n(ccn2)C)CC1)c1ccccc1
• Canonical SMILES: Cn1ccnc1CN1CCC(CC1)Cn1nnc(c1)c1ccccc1
• InChI: InChI=1S/C19H24N6/c1-23-12-9-20-19(23)15-24-10-7-16(8-11-24)13-25-14-18(21-22-25)17-5-3-2-4-6-17/h2-6,9,12,14,16H,7-8,10-11,13,15H2,1H3
• InChIKey: GZRPRTZSXFHOHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]piperidine
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-4-[(4-phenyl-1,2,3-triazol-1-yl)methyl]piperidine
• 别名: 1-[(1-methyl-1H-imidazol-2-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): 0.70093536
• LogD (pH = 7.4): 2.1670337
• Log P: 2.4435582
• 摩尔折射率: 110.1428 cm^3
• 极化性: 39.008175 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: 1.88
• LOG S: -2.25
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5