1-[1-(2,4-difluoro-3-methoxybenzoyl)piperidin-4-yl]piperidin-4-ol

• ChemBase编号: 744588
• 分子式: C18H24F2N2O3
• 平均质量: 354.3915664
• 单一同位素质量: 354.17549908
• SMILES: c1(C(=O)N2CCC(N3CCC(CC3)O)CC2)c(c(c(cc1)F)OC)F
• Canonical SMILES: COc1c(F)ccc(c1F)C(=O)N1CCC(CC1)N1CCC(CC1)O
• InChI: InChI=1S/C18H24F2N2O3/c1-25-17-15(19)3-2-14(16(17)20)18(24)22-8-4-12(5-9-22)21-10-6-13(23)7-11-21/h2-3,12-13,23H,4-11H2,1H3
• InChIKey: TVGMFABVLZZLCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,4-difluoro-3-methoxybenzoyl)piperidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[1-(2,4-difluoro-3-methoxybenzoyl)piperidin-4-yl]piperidin-4-ol
• 别名: 1'-(2,4-difluoro-3-methoxybenzoyl)-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.454174
• LogD (pH = 7.4): -0.85807866
• Log P: 0.7438366
• 摩尔折射率: 91.0012 cm^3
• 极化性: 34.226765 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.25
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3