{3-[(2-fluorophenyl)methyl]-1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]piperidin-3-yl}methanol

• ChemBase编号: 403793
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: c1(c2nnc(N3CC(Cc4c(F)cccc4)(CO)CCC3)cc2)n(ccn1)C
• Canonical SMILES: OCC1(CCCN(C1)c1ccc(nn1)c1nccn1C)Cc1ccccc1F
• InChI: InChI=1S/C21H24FN5O/c1-26-12-10-23-20(26)18-7-8-19(25-24-18)27-11-4-9-21(14-27,15-28)13-16-5-2-3-6-17(16)22/h2-3,5-8,10,12,28H,4,9,11,13-15H2,1H3
• InChIKey: HSZQESMZGTUDGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2-fluorophenyl)methyl]-1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2-fluorophenyl)methyl]-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidin-3-yl}methanol
• 别名: {3-(2-fluorobenzyl)-1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.059551
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0258117
• LogD (pH = 7.4): 3.0277498
• Log P: 3.0277746
• 摩尔折射率: 118.7864 cm^3
• 极化性: 40.49199 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.94
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5