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

• ChemBase编号: 313465
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(C(CN(C(=O)CCc2n(cnn2)C)CC1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)CCc1nncn1C
• InChI: InChI=1S/C19H27N5O2/c1-19(2)13-23(18(25)10-9-17-21-20-14-22(17)3)11-12-24(19)15-5-7-16(26-4)8-6-15/h5-8,14H,9-13H2,1-4H3
• InChIKey: TXBYELYQINZADN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
• 别名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9700725
• LogD (pH = 7.4): 0.9838786
• Log P: 0.9840574
• 摩尔折射率: 103.1441 cm^3
• 极化性: 38.338326 Å^3
• 极化表面积: 63.49 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: 1.25
• LOG S: -2.87
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5