N-{[1-(3-cyclohexylpropanoyl)piperidin-3-yl]methyl}-4-fluorobenzamide

• ChemBase ID: 865615
• Molecular Formular: C22H31FN2O2
• Molecular Mass: 374.4921432
• Monoisotopic Mass: 374.23695646
• SMILES: N1(C(=O)CCC2CCCCC2)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)C(=O)CCC1CCCCC1
• InChI: InChI=1S/C22H31FN2O2/c23-20-11-9-19(10-12-20)22(27)24-15-18-7-4-14-25(16-18)21(26)13-8-17-5-2-1-3-6-17/h9-12,17-18H,1-8,13-16H2,(H,24,27)
• InChIKey: CQJKZJZZYDZECV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3-cyclohexylpropanoyl)piperidin-3-yl]methyl}-4-fluorobenzamide
• IUPAC Traditional name: N-{[1-(3-cyclohexylpropanoyl)piperidin-3-yl]methyl}-4-fluorobenzamide
• Synonyms: N-{[1-(3-cyclohexylpropanoyl)-3-piperidinyl]methyl}-4-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7629
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6927934
• LogD (pH = 7.4): 3.6927943
• Log P: 3.6927943
• Molar Refractivity: 105.0693 cm^3
• Polarizability: 40.19657 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: 3.66
• LOG S: -5.79
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6