1-(3,5-dichloro-4-methylbenzoyl)-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 776461
• 分子式: C16H18Cl2N4O
• 平均质量: 353.24632
• 单一同位素质量: 352.08576658
• SMILES: c1(n(cnn1)C)C1CCN(C(=O)c2cc(c(c(c2)Cl)C)Cl)CC1
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C16H18Cl2N4O/c1-10-13(17)7-12(8-14(10)18)16(23)22-5-3-11(4-6-22)15-20-19-9-21(15)2/h7-9,11H,3-6H2,1-2H3
• InChIKey: IELCDRQGOXNFJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dichloro-4-methylbenzoyl)-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-(3,5-dichloro-4-methylbenzoyl)-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
• 别名: 1-(3,5-dichloro-4-methylbenzoyl)-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.530108
• LogD (pH = 7.4): 2.5302682
• Log P: 2.5302703
• 摩尔折射率: 93.8852 cm^3
• 极化性: 34.508358 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.62
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2