N-[(2-fluorophenyl)methyl]-3-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)propanamide

• ChemBase ID: 659047
• Molecular Formular: C25H29FN4O
• Molecular Mass: 420.5223632
• Monoisotopic Mass: 420.23253979
• SMILES: n1(c(CN2CC(CCC(=O)NCc3c(F)cccc3)CCC2)ccc1)c1cnccc1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C25H29FN4O/c26-24-10-2-1-7-21(24)16-28-25(31)12-11-20-6-4-14-29(18-20)19-23-9-5-15-30(23)22-8-3-13-27-17-22/h1-3,5,7-10,13,15,17,20H,4,6,11-12,14,16,18-19H2,(H,28,31)
• InChIKey: JGLZTFNAPGOMDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-3-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-3-(1-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperidin-3-yl)propanamide
• Synonyms: N-(2-fluorobenzyl)-3-(1-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102131
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5615686
• LogD (pH = 7.4): 2.3963847
• Log P: 3.646633
• Molar Refractivity: 131.1026 cm^3
• Polarizability: 47.07511 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.83
• LOG S: -4.36
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8