1-{1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}piperidin-3-ol

• ChemBase编号: 828135
• 分子式: C18H26ClFN2O2
• 平均质量: 356.8626432
• 单一同位素质量: 356.16668398
• SMILES: N1(C2CCN(Cc3cc(c(c(c3)Cl)OC)F)CC2)CC(O)CCC1
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN1CCC(CC1)N1CCCC(C1)O
• InChI: InChI=1S/C18H26ClFN2O2/c1-24-18-16(19)9-13(10-17(18)20)11-21-7-4-14(5-8-21)22-6-2-3-15(23)12-22/h9-10,14-15,23H,2-8,11-12H2,1H3
• InChIKey: FEQGIALCWLSXBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}piperidin-3-ol
• IUPAC传统名: 1-{1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}piperidin-3-ol
• 别名: 1'-(3-chloro-5-fluoro-4-methoxybenzyl)-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.886038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4026932
• LogD (pH = 7.4): -0.10847879
• Log P: 2.3059866
• 摩尔折射率: 95.0397 cm^3
• 极化性: 36.887856 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.43
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4