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

• ChemBase编号: 337761
• 分子式: C25H28FN5O3
• 平均质量: 465.5199232
• 单一同位素质量: 465.217618
• SMILES: N1(C(=O)COc2nnc(N(Cc3ccc(F)cc3)C)cc2)CCC(CC1)OCc1ncccc1
• Canonical SMILES: Fc1ccc(cc1)CN(c1ccc(nn1)OCC(=O)N1CCC(CC1)OCc1ccccn1)C
• InChI: InChI=1S/C25H28FN5O3/c1-30(16-19-5-7-20(26)8-6-19)23-9-10-24(29-28-23)34-18-25(32)31-14-11-22(12-15-31)33-17-21-4-2-3-13-27-21/h2-10,13,22H,11-12,14-18H2,1H3
• InChIKey: VDVSPYXTRQZTJV-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-(pyridin-2-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-1-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanone
• 别名: N-(4-fluorobenzyl)-N-methyl-6-{2-oxo-2-[4-(2-pyridinylmethoxy)-1-piperidinyl]ethoxy}-3-pyridazinamine

理论计算性质

JChem

• Acid pKa: 16.523367
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.4413846
• LogD (pH = 7.4): 2.4500067
• Log P: 2.4501176
• 摩尔折射率: 128.2214 cm^3
• 极化性: 47.92687 Å^3
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.01
• LOG S: -5.08
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 9