N-(1-cycloheptylpiperidin-3-yl)-3-(2-fluorophenyl)propanamide

• ChemBase ID: 621250
• Molecular Formular: C21H31FN2O
• Molecular Mass: 346.4820432
• Monoisotopic Mass: 346.24204184
• SMILES: N1(CC(NC(=O)CCc2c(F)cccc2)CCC1)C1CCCCCC1
• Canonical SMILES: O=C(NC1CCCN(C1)C1CCCCCC1)CCc1ccccc1F
• InChI: InChI=1S/C21H31FN2O/c22-20-12-6-5-8-17(20)13-14-21(25)23-18-9-7-15-24(16-18)19-10-3-1-2-4-11-19/h5-6,8,12,18-19H,1-4,7,9-11,13-16H2,(H,23,25)
• InChIKey: BHDBPGZSBFYIOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cycloheptylpiperidin-3-yl)-3-(2-fluorophenyl)propanamide
• IUPAC Traditional name: N-(1-cycloheptylpiperidin-3-yl)-3-(2-fluorophenyl)propanamide
• Synonyms: N-(1-cycloheptyl-3-piperidinyl)-3-(2-fluorophenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.302923
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9479049
• LogD (pH = 7.4): 2.2008657
• Log P: 4.343046
• Molar Refractivity: 99.7474 cm^3
• Polarizability: 38.876266 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.72
• LOG S: -4.51
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5