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

• ChemBase编号: 731897
• 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)N1CCC(CC1)CCc1ccccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)CCc1ccccc1)CCc1nncn1C
• InChI: InChI=1S/C19H26N4O/c1-22-15-20-21-18(22)9-10-19(24)23-13-11-17(12-14-23)8-7-16-5-3-2-4-6-16/h2-6,15,17H,7-14H2,1H3
• InChIKey: CGQGELSZGMXOJD-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-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,2,4-triazol-3-yl)-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-4-(2-phenylethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8664898
• LogD (pH = 7.4): 1.8666615
• Log P: 1.8666637
• 摩尔折射率: 97.0629 cm^3
• 极化性: 36.435455 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: 2.63
• LOG S: -3.83
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6