1-{1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}piperidin-3-ol

• ChemBase编号: 659481
• 分子式: C18H24F2N2O3
• 平均质量: 354.3915664
• 单一同位素质量: 354.17549908
• SMILES: C1(Oc2c(O1)ccc(c2)CN1CCC(N2CC(O)CCC2)CC1)(F)F
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)Cc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C18H24F2N2O3/c19-18(20)24-16-4-3-13(10-17(16)25-18)11-21-8-5-14(6-9-21)22-7-1-2-15(23)12-22/h3-4,10,14-15,23H,1-2,5-9,11-12H2
• InChIKey: MQSSVWNHUVMRAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}piperidin-3-ol
• IUPAC传统名: 1-{1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}piperidin-3-ol
• 别名: 1'-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.88604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5754285
• LogD (pH = 7.4): 0.27493837
• Log P: 2.7328892
• 摩尔折射率: 87.3921 cm^3
• 极化性: 34.743282 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.35
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 3