6-chloro-2-{2-oxo-2-[3-(4-phenylbenzoyl)piperidin-1-yl]ethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 590353
• 分子式: C24H22ClN3O3
• 平均质量: 435.90278
• 单一同位素质量: 435.13496926
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)N1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1)Cn1nc(Cl)ccc1=O
• InChI: InChI=1S/C24H22ClN3O3/c25-21-12-13-22(29)28(26-21)16-23(30)27-14-4-7-20(15-27)24(31)19-10-8-18(9-11-19)17-5-2-1-3-6-17/h1-3,5-6,8-13,20H,4,7,14-16H2
• InChIKey: NNSLAENTDWIPPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-{2-oxo-2-[3-(4-phenylbenzoyl)piperidin-1-yl]ethyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-chloro-2-{2-oxo-2-[3-(4-phenylbenzoyl)piperidin-1-yl]ethyl}pyridazin-3-one
• 别名: 2-{2-[3-(4-biphenylylcarbonyl)-1-piperidinyl]-2-oxoethyl}-6-chloro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.540129
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1115246
• LogD (pH = 7.4): 3.1115246
• Log P: 3.1115246
• 摩尔折射率: 120.5229 cm^3
• 极化性: 46.707115 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -5.4
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 5