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

• ChemBase编号: 606646
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1(n(cnn1)C)C1CCN(C(=O)CC(c2ccc(cc2)C)c2ccccc2)CC1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccccc1)CC(=O)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C24H28N4O/c1-18-8-10-20(11-9-18)22(19-6-4-3-5-7-19)16-23(29)28-14-12-21(13-15-28)24-26-25-17-27(24)2/h3-11,17,21-22H,12-16H2,1-2H3
• InChIKey: ZPASLDUHJIYHPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1675758
• LogD (pH = 7.4): 3.167736
• Log P: 3.167738
• 摩尔折射率: 117.5716 cm^3
• 极化性: 44.192543 Å^3

Provided by Chembridge

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.59