3-(dimethyl-1H-1,2,4-triazol-1-yl)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-methylpropan-1-one

• ChemBase编号: 313837
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1(nc(nc1C)C)CC(C(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1)C
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)C(Cn1nc(nc1C)C)C
• InChI: InChI=1S/C20H27N5O3/c1-14(13-25-16(3)21-15(2)22-25)19(26)23-8-10-24(11-9-23)20(27)17-6-5-7-18(12-17)28-4/h5-7,12,14H,8-11,13H2,1-4H3
• InChIKey: XSRSMQSTMHCMLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-1-yl)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-methylpropan-1-one
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-1-yl)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-methylpropan-1-one
• 别名: 1-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-4-(3-methoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9970675
• LogD (pH = 7.4): 0.99799395
• Log P: 0.99800575
• 摩尔折射率: 117.6297 cm^3
• 极化性: 39.973824 Å^3
• 极化表面积: 80.56 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: 5
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.33
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5