N-[3-(3-fluorophenyl)phenyl]-1-(thiophen-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 515337
• 分子式: C23H23FN2OS
• 平均质量: 394.5049232
• 单一同位素质量: 394.15151259
• SMILES: C(=O)(Nc1cc(c2cc(F)ccc2)ccc1)C1CCN(Cc2sccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cccs1)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C23H23FN2OS/c24-20-6-1-4-18(14-20)19-5-2-7-21(15-19)25-23(27)17-9-11-26(12-10-17)16-22-8-3-13-28-22/h1-8,13-15,17H,9-12,16H2,(H,25,27)
• InChIKey: YXRNHJUAVKBDNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-fluorophenyl)phenyl]-1-(thiophen-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-fluorophenyl)phenyl]-1-(thiophen-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-(3'-fluoro-3-biphenylyl)-1-(2-thienylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.884971
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.026643
• LogD (pH = 7.4): 3.6958072
• Log P: 5.1248636
• 摩尔折射率: 113.5024 cm^3
• 极化性: 44.054253 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.74
• LOG S: -5.74
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5