3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-[2-(2-phenylethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 673851
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(c(nnc1)CCC(=O)N1C(CCc2ccccc2)CCCC1)C
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccc1)CCc1nncn1C
• InChI: InChI=1S/C19H26N4O/c1-22-15-20-21-18(22)12-13-19(24)23-14-6-5-9-17(23)11-10-16-7-3-2-4-8-16/h2-4,7-8,15,17H,5-6,9-14H2,1H3
• InChIKey: PQGCEWVGKOFMCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-[2-(2-phenylethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,2,4-triazol-3-yl)-1-[2-(2-phenylethyl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-2-(2-phenylethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0739992
• LogD (pH = 7.4): 2.0741713
• Log P: 2.0741735
• 摩尔折射率: 96.8561 cm^3
• 极化性: 36.51127 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.9
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6