N-(2-cycloheptylethyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 484558
• Molecular Formular: C22H31FN2O2
• Molecular Mass: 374.4921432
• Monoisotopic Mass: 374.23695646
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCC1CCCCCC1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)F)NCCC1CCCCCC1
• InChI: InChI=1S/C22H31FN2O2/c23-20-9-5-8-18(14-20)15-25-16-19(10-11-21(25)26)22(27)24-13-12-17-6-3-1-2-4-7-17/h5,8-9,14,17,19H,1-4,6-7,10-13,15-16H2,(H,24,27)
• InChIKey: SSUOYYUIYQUUJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-cycloheptylethyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-(2-cycloheptylethyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• Synonyms: N-(2-cycloheptylethyl)-1-(3-fluorobenzyl)-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 1
• Log P: 4.39
• LOG S: -4.88
• Polar Surface Area: 49.41 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.264601
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6766627
• LogD (pH = 7.4): 3.6766627
• Log P: 3.6766627
• Molar Refractivity: 104.4134 cm^3
• Polarizability: 40.408684 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6