N-[4-(2-fluorophenoxy)phenyl]-1-(thiophen-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 718937
• 分子式: C23H23FN2O2S
• 平均质量: 410.5043232
• 单一同位素质量: 410.14642721
• SMILES: C(=O)(Nc1ccc(Oc2c(F)cccc2)cc1)C1CCN(Cc2sccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cccs1)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C23H23FN2O2S/c24-21-5-1-2-6-22(21)28-19-9-7-18(8-10-19)25-23(27)17-11-13-26(14-12-17)16-20-4-3-15-29-20/h1-10,15,17H,11-14,16H2,(H,25,27)
• InChIKey: RUEJTNMAIKNFPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-(thiophen-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-(thiophen-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-(2-thienylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.423793
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8735669
• LogD (pH = 7.4): 3.5391247
• Log P: 4.977926
• 摩尔折射率: 114.607 cm^3
• 极化性: 43.439327 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.69
• LOG S: -5.35
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6