N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-(3-fluorophenyl)propanamide

• ChemBase ID: 319186
• Molecular Formular: C21H31FN2O
• Molecular Mass: 346.4820432
• Monoisotopic Mass: 346.24204184
• SMILES: N1(CC(NC(=O)CCc2cc(F)ccc2)CCC1)CC1CCCCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CC1CCCCC1)CCc1cccc(c1)F
• InChI: InChI=1S/C21H31FN2O/c22-19-9-4-8-17(14-19)11-12-21(25)23-20-10-5-13-24(16-20)15-18-6-2-1-3-7-18/h4,8-9,14,18,20H,1-3,5-7,10-13,15-16H2,(H,23,25)
• InChIKey: SQJQHHWZHHSWTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-(3-fluorophenyl)propanamide
• IUPAC Traditional name: N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-(3-fluorophenyl)propanamide
• Synonyms: N-[1-(cyclohexylmethyl)-3-piperidinyl]-3-(3-fluorophenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.302752
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8805514
• LogD (pH = 7.4): 2.2942
• Log P: 4.2134905
• Molar Refractivity: 99.8772 cm^3
• Polarizability: 38.876354 Å^3
• Polar Surface Area: 32.34 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: 4.87
• LOG S: -4.61
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6