3-{4-[1-(4-chlorophenyl)cyclobutanecarbonyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one

• ChemBase编号: 455140
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: C(=O)(C1(c2ccc(cc2)Cl)CCC1)N1CCN(c2c(=O)[nH]ccn2)CC1
• Canonical SMILES: O=C(C1(CCC1)c1ccc(cc1)Cl)N1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C19H21ClN4O2/c20-15-4-2-14(3-5-15)19(6-1-7-19)18(26)24-12-10-23(11-13-24)16-17(25)22-9-8-21-16/h2-5,8-9H,1,6-7,10-13H2,(H,22,25)
• InChIKey: XTIFIRJGKMHYMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-(4-chlorophenyl)cyclobutanecarbonyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one
• IUPAC传统名: 3-{4-[1-(4-chlorophenyl)cyclobutanecarbonyl]piperazin-1-yl}-1H-pyrazin-2-one
• 别名: 3-(4-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}piperazin-1-yl)pyrazin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.462433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9578683
• LogD (pH = 7.4): 1.9577745
• Log P: 1.9581106
• 摩尔折射率: 99.2558 cm^3
• 极化性: 38.017445 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.96
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3