4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine

• ChemBase编号: 748939
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1(c(nnc1C1CCN(CC1)CCc1ccccc1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)CCc1ccccc1)Cn1cncc1
• InChI: InChI=1S/C20H26N6/c1-24-19(15-26-14-10-21-16-26)22-23-20(24)18-8-12-25(13-9-18)11-7-17-5-3-2-4-6-17/h2-6,10,14,16,18H,7-9,11-13,15H2,1H3
• InChIKey: KXLORHXZBKYVHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine
• IUPAC传统名: 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine
• 别名: 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1333668
• LogD (pH = 7.4): -0.1298718
• Log P: 1.6436707
• 摩尔折射率: 105.4514 cm^3
• 极化性: 39.321777 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: 1.9
• LOG S: -2.37
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6