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

• ChemBase编号: 544014
• 分子式: C16H19Cl2N5O
• 平均质量: 368.26096
• 单一同位素质量: 367.09666561
• SMILES: n1(c(nnc1)CCC(=O)N1CCN(c2cc(c(cc2)Cl)Cl)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(c(c1)Cl)Cl)CCc1nncn1C
• InChI: InChI=1S/C16H19Cl2N5O/c1-21-11-19-20-15(21)4-5-16(24)23-8-6-22(7-9-23)12-2-3-13(17)14(18)10-12/h2-3,10-11H,4-9H2,1H3
• InChIKey: OCEMYARSEIDYNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6524765
• LogD (pH = 7.4): 1.652664
• Log P: 1.6526663
• 摩尔折射率: 97.2335 cm^3
• 极化性: 35.964878 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.57
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4