4-(3-chlorobenzoyl)-5-methyl-1-(3-methylphenyl)piperazin-2-one

• ChemBase编号: 737523
• 分子式: C19H19ClN2O2
• 平均质量: 342.81936
• 单一同位素质量: 342.11350554
• SMILES: N1(C(=O)c2cc(Cl)ccc2)CC(=O)N(CC1C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1CC(C)N(CC1=O)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C19H19ClN2O2/c1-13-5-3-8-17(9-13)22-11-14(2)21(12-18(22)23)19(24)15-6-4-7-16(20)10-15/h3-10,14H,11-12H2,1-2H3
• InChIKey: JTNNACYKGWTAEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.279902
• 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: 36.064438 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: 2.91
• LOG S: -4.18
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2