1-(3-chlorobenzoyl)-N-(4-fluorophenyl)piperidin-3-amine

• ChemBase ID: 856951
• Molecular Formular: C18H18ClFN2O
• Molecular Mass: 332.7997232
• Monoisotopic Mass: 332.10916911
• SMILES: N1(C(=O)c2cc(Cl)ccc2)CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C18H18ClFN2O/c19-14-4-1-3-13(11-14)18(23)22-10-2-5-17(12-22)21-16-8-6-15(20)7-9-16/h1,3-4,6-9,11,17,21H,2,5,10,12H2
• InChIKey: WKNOHEWTAUNLCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorobenzoyl)-N-(4-fluorophenyl)piperidin-3-amine
• IUPAC Traditional name: 1-(3-chlorobenzoyl)-N-(4-fluorophenyl)piperidin-3-amine
• Synonyms: 1-(3-chlorobenzoyl)-N-(4-fluorophenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6992228
• LogD (pH = 7.4): 3.7572558
• Log P: 3.7580483
• Molar Refractivity: 91.445 cm^3
• Polarizability: 33.915623 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 4.24
• LOG S: -5.4
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3