1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 526772
• 分子式: C15H18Cl2N6O
• 平均质量: 369.24902
• 单一同位素质量: 368.09191459
• SMILES: n1nn(c(n1)C)CCC(=O)N1CCN(c2cc(c(cc2)Cl)Cl)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(c(c1)Cl)Cl)CCn1nnnc1C
• InChI: InChI=1S/C15H18Cl2N6O/c1-11-18-19-20-23(11)5-4-15(24)22-8-6-21(7-9-22)12-2-3-13(16)14(17)10-12/h2-3,10H,4-9H2,1H3
• InChIKey: GUDYZWTZKLJWER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 1-(3,4-dichlorophenyl)-4-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7774947
• LogD (pH = 7.4): 1.7775109
• Log P: 1.7775111
• 摩尔折射率: 106.5331 cm^3
• 极化性: 35.141865 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.36
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4