3-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]-6-methylpyridazine

• ChemBase编号: 712250
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c1(C(=O)C2CN(c3nnc(cc3)C)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)c1ccc(nn1)C)F
• InChI: InChI=1S/C18H20FN3O2/c1-12-5-8-17(21-20-12)22-9-3-4-13(11-22)18(23)15-10-14(19)6-7-16(15)24-2/h5-8,10,13H,3-4,9,11H2,1-2H3
• InChIKey: WVFFONKAPQZWGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]-6-methylpyridazine
• IUPAC传统名: 3-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]-6-methylpyridazine
• 别名: (5-fluoro-2-methoxyphenyl)[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 15.534085
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.554969
• LogD (pH = 7.4): 2.5776656
• Log P: 2.5779629
• 摩尔折射率: 91.8226 cm^3
• 极化性: 33.6202 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.75
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4