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

• ChemBase编号: 367981
• 分子式: C22H29FN4O3
• 平均质量: 416.4890632
• 单一同位素质量: 416.22236903
• SMILES: N1=C(CCC(=O)N2CCC(CC2)CCC(=O)NCc2ccc(F)cc2)CCC(=O)N1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C22H29FN4O3/c23-18-4-1-17(2-5-18)15-24-20(28)8-3-16-11-13-27(14-12-16)22(30)10-7-19-6-9-21(29)26-25-19/h1-2,4-5,16H,3,6-15H2,(H,24,28)(H,26,29)
• InChIKey: AKCHRGSZGRFXHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.884188
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0330757
• LogD (pH = 7.4): 1.0331483
• Log P: 1.033162
• 摩尔折射率: 110.9822 cm^3
• 极化性: 42.40291 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -4.9
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 8