6-[3-(4-chlorobenzoyl)piperidine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 380892
• 分子式: C18H18ClN3O3
• 平均质量: 359.80682
• 单一同位素质量: 359.10366913
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C18H18ClN3O3/c1-21-16(23)9-8-15(20-21)18(25)22-10-2-3-13(11-22)17(24)12-4-6-14(19)7-5-12/h4-9,13H,2-3,10-11H2,1H3
• InChIKey: QGLVIQFXSPHAFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(4-chlorobenzoyl)piperidine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[3-(4-chlorobenzoyl)piperidine-1-carbonyl]-2-methylpyridazin-3-one
• 别名: 6-{[3-(4-chlorobenzoyl)-1-piperidinyl]carbonyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 16.346277
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1140838
• LogD (pH = 7.4): 2.114084
• Log P: 2.114084
• 摩尔折射率: 95.5944 cm^3
• 极化性: 35.8494 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -4.05
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 3