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

• ChemBase编号: 495844
• 分子式: C27H29FN2O3
• 平均质量: 448.5291632
• 单一同位素质量: 448.21622102
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)C1CN(Cc2cc(c(cc2)F)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C27H29FN2O3/c1-32-22-12-10-20(11-13-22)23-7-3-4-8-25(23)29-27(31)21-6-5-15-30(18-21)17-19-9-14-24(28)26(16-19)33-2/h3-4,7-14,16,21H,5-6,15,17-18H2,1-2H3,(H,29,31)
• InChIKey: IKCBHHRRFCLVAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.338064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4537828
• LogD (pH = 7.4): 4.227377
• Log P: 5.0525475
• 摩尔折射率: 129.3849 cm^3
• 极化性: 50.43794 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.62
• LOG S: -5.22
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5