1-(3-chlorophenyl)-5-methyl-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperazin-2-one

• ChemBase编号: 691443
• 分子式: C17H20ClN5O2
• 平均质量: 361.826
• 单一同位素质量: 361.13055259
• SMILES: N1(C(=O)CN(C(C1)C)C(=O)CCCn1ncnc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)C(=O)CCCn1cncn1
• InChI: InChI=1S/C17H20ClN5O2/c1-13-9-23(15-5-2-4-14(18)8-15)17(25)10-22(13)16(24)6-3-7-21-12-19-11-20-21/h2,4-5,8,11-13H,3,6-7,9-10H2,1H3
• InChIKey: FZQWQBYZBBKBPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-5-methyl-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-5-methyl-4-[4-(1,2,4-triazol-1-yl)butanoyl]piperazin-2-one
• 别名: 1-(3-chlorophenyl)-5-methyl-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.2880335
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9838539
• LogD (pH = 7.4): 0.98409593
• Log P: 0.98409903
• 摩尔折射率: 106.0225 cm^3
• 极化性: 36.02977 Å^3
• 极化表面积: 71.33 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: 1.12
• LOG S: -2.79
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5