1-[(3-acetylphenyl)methyl]-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide

• ChemBase编号: 433526
• 分子式: C27H27FN2O3
• 平均质量: 446.5132832
• 单一同位素质量: 446.20057095
• SMILES: C(=O)(Nc1ccc(Oc2c(F)cccc2)cc1)C1CCN(Cc2cc(C(=O)C)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cccc(c1)C(=O)C)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C27H27FN2O3/c1-19(31)22-6-4-5-20(17-22)18-30-15-13-21(14-16-30)27(32)29-23-9-11-24(12-10-23)33-26-8-3-2-7-25(26)28/h2-12,17,21H,13-16,18H2,1H3,(H,29,32)
• InChIKey: QEUDXBOERKSNRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-acetylphenyl)methyl]-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(3-acetylphenyl)methyl]-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide
• 别名: 1-(3-acetylbenzyl)-N-[4-(2-fluorophenoxy)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.413881
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.451952
• LogD (pH = 7.4): 4.154103
• Log P: 4.6226916
• 摩尔折射率: 128.1199 cm^3
• 极化性: 48.51412 Å^3
• 极化表面积: 58.64 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: 4.49
• LOG S: -5.57
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7