{3-[(4-fluorophenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidin-3-yl}methanol

• ChemBase编号: 615736
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: N1(c2nnc(cc2)C)CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ccc(nn1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O/c1-14-3-8-17(21-20-14)22-10-2-9-18(12-22,13-23)11-15-4-6-16(19)7-5-15/h3-8,23H,2,9-13H2,1H3
• InChIKey: SATUKZFHSSCMRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(4-fluorophenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(4-fluorophenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidin-3-yl}methanol
• 别名: [3-(4-fluorobenzyl)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.059693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6099029
• LogD (pH = 7.4): 2.6428812
• Log P: 2.6433182
• 摩尔折射率: 90.7968 cm^3
• 极化性: 33.406708 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.4
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4