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

• ChemBase编号: 550485
• 分子式: C27H29FN2O3
• 平均质量: 448.5291632
• 单一同位素质量: 448.21622102
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(Cc2cc(c(cc2)F)OC)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C27H29FN2O3/c1-32-22-7-5-6-21(17-22)23-8-3-4-9-25(23)29-27(31)20-12-14-30(15-13-20)18-19-10-11-24(28)26(16-19)33-2/h3-11,16-17,20H,12-15,18H2,1-2H3,(H,29,31)
• InChIKey: JAXPMLAZMYRGSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.356535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5794656
• LogD (pH = 7.4): 4.319219
• Log P: 4.89664
• 摩尔折射率: 129.5389 cm^3
• 极化性: 50.440746 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.21
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5