N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide

• ChemBase编号: 735485
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: N1=C(CCC(=O)NC2CN(Cc3c(F)cccc3)CCC2)CCC(=O)N1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccc1F)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C19H25FN4O2/c20-17-6-2-1-4-14(17)12-24-11-3-5-16(13-24)21-18(25)9-7-15-8-10-19(26)23-22-15/h1-2,4,6,16H,3,5,7-13H2,(H,21,25)(H,23,26)
• InChIKey: SWGLXKNEVWXSCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-3-(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.884237
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6034277
• LogD (pH = 7.4): 0.9278115
• Log P: 1.1706808
• 摩尔折射率: 97.0389 cm^3
• 极化性: 37.16837 Å^3
• 极化表面积: 73.8 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: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.26
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 6