2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-1-[2-(pyridin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 344025
• 分子式: C24H26FN5O2
• 平均质量: 435.4939432
• 单一同位素质量: 435.20705332
• SMILES: N1(C(=O)COc2nnc(N(Cc3ccc(F)cc3)C)cc2)C(c2ncccc2)CCCC1
• Canonical SMILES: Fc1ccc(cc1)CN(c1ccc(nn1)OCC(=O)N1CCCCC1c1ccccn1)C
• InChI: InChI=1S/C24H26FN5O2/c1-29(16-18-8-10-19(25)11-9-18)22-12-13-23(28-27-22)32-17-24(31)30-15-5-3-7-21(30)20-6-2-4-14-26-20/h2,4,6,8-14,21H,3,5,7,15-17H2,1H3
• InChIKey: SACOQNABIMKMET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-1-[2-(pyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-1-[2-(pyridin-2-yl)piperidin-1-yl]ethanone
• 别名: N-(4-fluorobenzyl)-N-methyl-6-{2-oxo-2-[2-(2-pyridinyl)-1-piperidinyl]ethoxy}-3-pyridazinamine

理论计算性质

JChem

• Acid pKa: 16.43611
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5363886
• LogD (pH = 7.4): 3.5510635
• Log P: 3.551254
• 摩尔折射率: 121.6332 cm^3
• 极化性: 45.375797 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -5.96
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 7