1-[3-(3-fluorophenyl)phenyl]-N-[1-(pyrimidin-4-yl)ethyl]piperidin-4-amine

• ChemBase ID: 631848
• Molecular Formular: C23H25FN4
• Molecular Mass: 376.4698032
• Monoisotopic Mass: 376.20632504
• SMILES: N1(c2cc(c3cc(F)ccc3)ccc2)CCC(NC(c2ncncc2)C)CC1
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)N1CCC(CC1)NC(c1ccncn1)C
• InChI: InChI=1S/C23H25FN4/c1-17(23-8-11-25-16-26-23)27-21-9-12-28(13-10-21)22-7-3-5-19(15-22)18-4-2-6-20(24)14-18/h2-8,11,14-17,21,27H,9-10,12-13H2,1H3
• InChIKey: RWABOMAEASWVMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-fluorophenyl)phenyl]-N-[1-(pyrimidin-4-yl)ethyl]piperidin-4-amine
• IUPAC Traditional name: 1-[3-(3-fluorophenyl)phenyl]-N-[1-(pyrimidin-4-yl)ethyl]piperidin-4-amine
• Synonyms: 1-(3'-fluoro-3-biphenylyl)-N-[1-(4-pyrimidinyl)ethyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2370436
• LogD (pH = 7.4): 2.9651325
• Log P: 3.9661741
• Molar Refractivity: 111.2442 cm^3
• Polarizability: 43.578636 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.61
• LOG S: -4.02
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5