6-chloro-2-{2-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 470977
• 分子式: C19H19ClFN3O4
• 平均质量: 407.8232632
• 单一同位素质量: 407.104812
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)N1CC(C(=O)c2c(ccc(c2)F)OC)CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)C(=O)Cn1nc(Cl)ccc1=O)F
• InChI: InChI=1S/C19H19ClFN3O4/c1-28-15-5-4-13(21)9-14(15)19(27)12-3-2-8-23(10-12)18(26)11-24-17(25)7-6-16(20)22-24/h4-7,9,12H,2-3,8,10-11H2,1H3
• InChIKey: MZBNDUNTMSQDCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-{2-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-chloro-2-{2-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]-2-oxoethyl}pyridazin-3-one
• 别名: 6-chloro-2-{2-[3-(5-fluoro-2-methoxybenzoyl)-1-piperidinyl]-2-oxoethyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.332857
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4493299
• LogD (pH = 7.4): 1.4493299
• Log P: 1.4493299
• 摩尔折射率: 102.0663 cm^3
• 极化性: 38.129677 Å^3
• 极化表面积: 79.28 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: 5
• 质子供体: 0
• Log P: 0.44
• LOG S: -3.66
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 4