3-(1-{[2-(2-phenylethynyl)phenyl]methyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 421336
• Molecular Formular: C27H32N2O
• Molecular Mass: 400.55578
• Monoisotopic Mass: 400.25146365
• SMILES: C(#Cc1ccccc1)c1c(CN2CC(CCC(=O)N3CCCC3)CCC2)cccc1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)Cc1ccccc1C#Cc1ccccc1
• InChI: InChI=1S/C27H32N2O/c30-27(29-19-6-7-20-29)17-15-24-11-8-18-28(21-24)22-26-13-5-4-12-25(26)16-14-23-9-2-1-3-10-23/h1-5,9-10,12-13,24H,6-8,11,15,17-22H2
• InChIKey: QWOMIGFUGXGALH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[2-(2-phenylethynyl)phenyl]methyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-(1-{[2-(2-phenylethynyl)phenyl]methyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 3-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-[2-(phenylethynyl)benzyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8071617
• LogD (pH = 7.4): 3.4972234
• Log P: 4.8661532
• Molar Refractivity: 119.0749 cm^3
• Polarizability: 47.754105 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.25
• LOG S: -5.05
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7