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

• ChemBase编号: 527080
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: N1(c2nnc(cc2)C(C)C)CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ccc(nn1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H26FN3O/c1-15(2)18-8-9-19(23-22-18)24-11-3-10-20(13-24,14-25)12-16-4-6-17(21)7-5-16/h4-9,15,25H,3,10-14H2,1-2H3
• InChIKey: UZWUIVXGLPBRTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(4-fluorophenyl)methyl]-1-[6-(propan-2-yl)pyridazin-3-yl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(4-fluorophenyl)methyl]-1-(6-isopropylpyridazin-3-yl)piperidin-3-yl}methanol
• 别名: [3-(4-fluorobenzyl)-1-(6-isopropylpyridazin-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): 3.8682668
• LogD (pH = 7.4): 3.8866014
• Log P: 3.8868403
• 摩尔折射率: 99.9982 cm^3
• 极化性: 37.082245 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: 3.1
• LOG S: -4.35
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5