6-(3-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-3-oxopropyl)-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 847726
• 分子式: C20H25F2N3O2
• 平均质量: 377.4282064
• 单一同位素质量: 377.1914835
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H25F2N3O2/c21-17-8-5-14(12-18(17)22)3-4-15-2-1-11-25(13-15)20(27)10-7-16-6-9-19(26)24-23-16/h5,8,12,15H,1-4,6-7,9-11,13H2,(H,24,26)
• InChIKey: NKJMOMQMBBOVLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-3-oxopropyl)-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-(3-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-3-oxopropyl)-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-(3-{3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}-3-oxopropyl)-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.884602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5665553
• LogD (pH = 7.4): 2.566643
• Log P: 2.5666568
• 摩尔折射率: 98.2197 cm^3
• 极化性: 37.128036 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -5.59
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 6