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

• ChemBase编号: 358963
• 分子式: C24H26FN5O3
• 平均质量: 451.4933432
• 单一同位素质量: 451.20196794
• SMILES: N1(C(=O)COc2nnc(N(Cc3ccc(F)cc3)C)cc2)CCC(CC1)(c1cnccc1)O
• Canonical SMILES: Fc1ccc(cc1)CN(c1ccc(nn1)OCC(=O)N1CCC(CC1)(O)c1cccnc1)C
• InChI: InChI=1S/C24H26FN5O3/c1-29(16-18-4-6-20(25)7-5-18)21-8-9-22(28-27-21)33-17-23(31)30-13-10-24(32,11-14-30)19-3-2-12-26-15-19/h2-9,12,15,32H,10-11,13-14,16-17H2,1H3
• InChIKey: SMKIMURTJIRYAV-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-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]ethanone
• 别名: 1-[({6-[(4-fluorobenzyl)(methyl)amino]-3-pyridazinyl}oxy)acetyl]-4-(3-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.784764
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5942146
• LogD (pH = 7.4): 1.648539
• Log P: 1.6492879
• 摩尔折射率: 123.882 cm^3
• 极化性: 46.020164 Å^3
• 极化表面积: 91.68 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: 6
• 质子供体: 1
• Log P: 1.18
• LOG S: -5.12
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 7