N-[3-(3-fluorophenyl)phenyl]-1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 329181
• 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(Cc2c(c(OC)ccc2)O)CC1
• Canonical SMILES: COc1cccc(c1O)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C26H27FN2O3/c1-32-24-10-4-7-21(25(24)30)17-29-13-11-18(12-14-29)26(31)28-23-9-3-6-20(16-23)19-5-2-8-22(27)15-19/h2-10,15-16,18,30H,11-14,17H2,1H3,(H,28,31)
• InChIKey: BRTBQUGVCSLUQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-fluorophenyl)phenyl]-1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-fluorophenyl)phenyl]-1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carboxamide
• 别名: N-(3'-fluoro-3-biphenylyl)-1-(2-hydroxy-3-methoxybenzyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.585801
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5774113
• LogD (pH = 7.4): 3.1797493
• Log P: 4.173206
• 摩尔折射率: 125.0566 cm^3
• 极化性: 48.5245 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: 4.22
• LOG S: -5.38
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5