2-{2-[2-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl}-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 853811
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N1C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C21H25FN4O2/c22-17-8-6-16(7-9-17)19-5-1-2-12-25(19)21(28)15-26-20(27)13-18(14-23-26)24-10-3-4-11-24/h6-9,13-14,19H,1-5,10-12,15H2
• InChIKey: HDCGRHWAFQSWMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl}-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[2-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl}-5-(pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2-{2-[2-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl}-5-pyrrolidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.537784
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9038248
• LogD (pH = 7.4): 1.9038249
• Log P: 1.9038249
• 摩尔折射率: 106.4342 cm^3
• 极化性: 39.492947 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.81
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4