2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylacetamide

• ChemBase编号: 840633
• 分子式: C19H22ClFN4O2
• 平均质量: 392.8549832
• 单一同位素质量: 392.14153186
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)Cc1ccccc1F)C)Cn1nc(Cl)ccc1=O
• InChI: InChI=1S/C19H22ClFN4O2/c1-23(19(27)13-25-18(26)9-8-17(20)22-25)15-6-4-10-24(12-15)11-14-5-2-3-7-16(14)21/h2-3,5,7-9,15H,4,6,10-13H2,1H3
• InChIKey: RSQJQCGRZLKTMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylacetamide
• IUPAC传统名: 2-(3-chloro-6-oxopyridazin-1-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylacetamide
• 别名: 2-(3-chloro-6-oxo-1(6H)-pyridazinyl)-N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.601482
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11376607
• LogD (pH = 7.4): 1.50397
• Log P: 1.8324262
• 摩尔折射率: 103.401 cm^3
• 极化性: 38.813133 Å^3
• 极化表面积: 56.22 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: 1.09
• LOG S: -2.91
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5