N-[3-(3-fluorophenyl)phenyl]-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 570381
• 分子式: C26H27FN2O3
• 平均质量: 434.5025832
• 单一同位素质量: 434.20057095
• SMILES: C(=O)(Nc1cc(c2cc(F)ccc2)ccc1)C1CCN(Cc2cc(c(cc2)O)OC)CC1
• Canonical SMILES: COc1cc(ccc1O)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C26H27FN2O3/c1-32-25-14-18(8-9-24(25)30)17-29-12-10-19(11-13-29)26(31)28-23-7-3-5-21(16-23)20-4-2-6-22(27)15-20/h2-9,14-16,19,30H,10-13,17H2,1H3,(H,28,31)
• InChIKey: AISJQVYQQUGTRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-fluorophenyl)phenyl]-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-fluorophenyl)phenyl]-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carboxamide
• 别名: N-(3'-fluoro-3-biphenylyl)-1-(4-hydroxy-3-methoxybenzyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.93751
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1349912
• LogD (pH = 7.4): 3.90759
• Log P: 4.6416078
• 摩尔折射率: 125.0566 cm^3
• 极化性: 48.524265 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: 4.27
• LOG S: -5.52
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5