N-[(3,4-difluorophenyl)methyl]-1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]piperidin-4-amine

• ChemBase ID: 833886
• Molecular Formular: C25H32F2N4O
• Molecular Mass: 442.5445864
• Monoisotopic Mass: 442.2544181
• SMILES: C(=O)(N1CCN(CC1)CC)c1ccc(N2CCC(NCc3cc(c(cc3)F)F)CC2)cc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C25H32F2N4O/c1-2-29-13-15-31(16-14-29)25(32)20-4-6-22(7-5-20)30-11-9-21(10-12-30)28-18-19-3-8-23(26)24(27)17-19/h3-8,17,21,28H,2,9-16,18H2,1H3
• InChIKey: SXIRCZHPJDTKHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]piperidin-4-amine
• Synonyms: N-(3,4-difluorobenzyl)-1-{4-[(4-ethyl-1-piperazinyl)carbonyl]phenyl}-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5896709
• LogD (pH = 7.4): 1.1333877
• Log P: 3.2368448
• Molar Refractivity: 125.3589 cm^3
• Polarizability: 46.89784 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.93
• LOG S: -5.11
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 5