N-(1-benzylpyrrolidin-3-yl)-3-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}propanamide

• ChemBase ID: 671320
• Molecular Formular: C26H34FN3O
• Molecular Mass: 423.5660632
• Monoisotopic Mass: 423.26859094
• SMILES: N1(CC(NC(=O)CCC2CCN(Cc3c(F)cccc3)CC2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C26H34FN3O/c27-25-9-5-4-8-23(25)19-29-15-12-21(13-16-29)10-11-26(31)28-24-14-17-30(20-24)18-22-6-2-1-3-7-22/h1-9,21,24H,10-20H2,(H,28,31)
• InChIKey: MNAWKCDGDLOPET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-3-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-3-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}propanamide
• Synonyms: N-(1-benzyl-3-pyrrolidinyl)-3-[1-(2-fluorobenzyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.469528
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6652689
• LogD (pH = 7.4): 1.8660753
• Log P: 3.8716784
• Molar Refractivity: 124.2923 cm^3
• Polarizability: 48.157772 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.42
• LOG S: -4.06
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 8