1-(3-chlorophenyl)-5-methyl-4-(4-methylbenzoyl)piperazin-2-one

• ChemBase编号: 595340
• 分子式: C19H19ClN2O2
• 平均质量: 342.81936
• 单一同位素质量: 342.11350554
• SMILES: N1(C(=O)c2ccc(cc2)C)CC(=O)N(CC1C)c1cc(Cl)ccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CC(=O)N(CC1C)c1cccc(c1)Cl
• InChI: InChI=1S/C19H19ClN2O2/c1-13-6-8-15(9-7-13)19(24)21-12-18(23)22(11-14(21)2)17-5-3-4-16(20)10-17/h3-10,14H,11-12H2,1-2H3
• InChIKey: KXTWYLAZLSBHJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-5-methyl-4-(4-methylbenzoyl)piperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-5-methyl-4-(4-methylbenzoyl)piperazin-2-one
• 别名: 1-(3-chlorophenyl)-5-methyl-4-(4-methylbenzoyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.276967
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4101057
• LogD (pH = 7.4): 3.4101057
• Log P: 3.4101057
• 摩尔折射率: 94.7034 cm^3
• 极化性: 36.063908 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.12
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2