N-[4-(2-fluorophenoxy)phenyl]-1-[(4-hydroxyphenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 556983
• 分子式: C25H25FN2O3
• 平均质量: 420.4760032
• 单一同位素质量: 420.18492089
• SMILES: C(=O)(Nc1ccc(Oc2c(F)cccc2)cc1)C1CCN(Cc2ccc(cc2)O)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccc(cc1)O)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C25H25FN2O3/c26-23-3-1-2-4-24(23)31-22-11-7-20(8-12-22)27-25(30)19-13-15-28(16-14-19)17-18-5-9-21(29)10-6-18/h1-12,19,29H,13-17H2,(H,27,30)
• InChIKey: OKWWUENATXPHKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-[(4-hydroxyphenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-[(4-hydroxyphenyl)methyl]piperidine-4-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-(4-hydroxybenzyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.542823
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8426348
• LogD (pH = 7.4): 3.579987
• Log P: 4.506288
• 摩尔折射率: 119.698 cm^3
• 极化性: 45.38492 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.38
• LOG S: -5.1
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6