{1-[6-(4-fluorophenyl)pyridazin-3-yl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 440852
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: N1(c2nnc(c3ccc(cc3)F)cc2)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)c1ccc(nn1)c1ccc(cc1)F
• InChI: InChI=1S/C19H22FN3O/c1-2-10-19(14-24)11-3-12-23(13-19)18-9-8-17(21-22-18)15-4-6-16(20)7-5-15/h2,4-9,24H,1,3,10-14H2
• InChIKey: KPKSNHMAURLSRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[6-(4-fluorophenyl)pyridazin-3-yl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[6-(4-fluorophenyl)pyridazin-3-yl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• 别名: {3-allyl-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.060752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5457969
• LogD (pH = 7.4): 3.5517244
• Log P: 3.5518005
• 摩尔折射率: 95.5196 cm^3
• 极化性: 36.501385 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.86
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5