1-(4-acetyl-4-phenylpiperidin-1-yl)-3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropan-1-one

• ChemBase编号: 435779
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(nc(nc1C)C)CC(C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1)C
• Canonical SMILES: CC(C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1)Cn1nc(nc1C)C
• InChI: InChI=1S/C21H28N4O2/c1-15(14-25-18(4)22-17(3)23-25)20(27)24-12-10-21(11-13-24,16(2)26)19-8-6-5-7-9-19/h5-9,15H,10-14H2,1-4H3
• InChIKey: RQTHHHNDNDPAQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropan-1-one
• IUPAC传统名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-3-(dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one
• 别名: 1-{1-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.935667
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5526226
• LogD (pH = 7.4): 2.5535536
• Log P: 2.5535655
• 摩尔折射率: 116.7037 cm^3
• 极化性: 40.181908 Å^3
• 极化表面积: 68.09 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: 1.73
• LOG S: -3.36
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5