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

• ChemBase ID: 677633
• Molecular Formular: C27H34FN3O2
• Molecular Mass: 451.5761632
• Monoisotopic Mass: 451.26350556
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NC1CN(Cc2ccccc2)CC1)Cc1c(F)cccc1
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)C(=O)Cc1ccccc1F
• InChI: InChI=1S/C27H34FN3O2/c28-25-9-5-4-8-23(25)18-27(33)31-16-12-21(13-17-31)10-11-26(32)29-24-14-15-30(20-24)19-22-6-2-1-3-7-22/h1-9,21,24H,10-20H2,(H,29,32)
• InChIKey: SVEDSWRJFBAVQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.736014
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.50675523
• LogD (pH = 7.4): 2.279382
• Log P: 3.2084394
• Molar Refractivity: 128.6728 cm^3
• Polarizability: 49.67724 Å^3
• Polar Surface Area: 52.65 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: 4.97
• LOG S: -4.94
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8