1-(2-chlorophenyl)-5-methyl-4-(1-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperazin-2-one

• ChemBase编号: 708960
• 分子式: C18H18ClN3O3
• 平均质量: 359.80682
• 单一同位素质量: 359.10366913
• SMILES: N1(C(=O)CN(C(=O)c2cc(=O)n(cc2)C)C(C1)C)c1c(Cl)cccc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)c1ccn(c(=O)c1)C)c1ccccc1Cl
• InChI: InChI=1S/C18H18ClN3O3/c1-12-10-22(15-6-4-3-5-14(15)19)17(24)11-21(12)18(25)13-7-8-20(2)16(23)9-13/h3-9,12H,10-11H2,1-2H3
• InChIKey: NRSPROTYUYXLBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-5-methyl-4-(1-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(2-chlorophenyl)-5-methyl-4-(1-methyl-2-oxopyridine-4-carbonyl)piperazin-2-one
• 别名: 1-(2-chlorophenyl)-5-methyl-4-[(1-methyl-2-oxo-1,2-dihydro-4-pyridinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.248609
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.94144684
• LogD (pH = 7.4): 0.9414473
• Log P: 0.9414474
• 摩尔折射率: 95.2892 cm^3
• 极化性: 36.028316 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.54
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 2