4-fluoro-N-({1-[3-(thiophen-2-yl)propanoyl]piperidin-3-yl}methyl)benzamide

• ChemBase ID: 825064
• Molecular Formular: C20H23FN2O2S
• Molecular Mass: 374.4722232
• Monoisotopic Mass: 374.14642721
• SMILES: N1(C(=O)CCc2sccc2)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)C(=O)CCc1cccs1
• InChI: InChI=1S/C20H23FN2O2S/c21-17-7-5-16(6-8-17)20(25)22-13-15-3-1-11-23(14-15)19(24)10-9-18-4-2-12-26-18/h2,4-8,12,15H,1,3,9-11,13-14H2,(H,22,25)
• InChIKey: ODQSAFXTUKKBSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-({1-[3-(thiophen-2-yl)propanoyl]piperidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 4-fluoro-N-({1-[3-(thiophen-2-yl)propanoyl]piperidin-3-yl}methyl)benzamide
• Synonyms: 4-fluoro-N-({1-[3-(2-thienyl)propanoyl]piperidin-3-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7629
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1379113
• LogD (pH = 7.4): 3.1379118
• Log P: 3.1379118
• Molar Refractivity: 101.0578 cm^3
• Polarizability: 38.152996 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.72
• LOG S: -5.11
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6