N-cyclopropyl-3-(1-{[2-(2-phenylethynyl)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase ID: 689543
• Molecular Formular: C26H30N2O
• Molecular Mass: 386.5292
• Monoisotopic Mass: 386.23581359
• SMILES: C(#Cc1ccccc1)c1c(CN2CC(CCC(=O)NC3CC3)CCC2)cccc1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1ccccc1C#Cc1ccccc1
• InChI: InChI=1S/C26H30N2O/c29-26(27-25-15-16-25)17-13-22-9-6-18-28(19-22)20-24-11-5-4-10-23(24)14-12-21-7-2-1-3-8-21/h1-5,7-8,10-11,22,25H,6,9,13,15-20H2,(H,27,29)
• InChIKey: HLAXWOALHPNKRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-(1-{[2-(2-phenylethynyl)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: N-cyclopropyl-3-(1-{[2-(2-phenylethynyl)phenyl]methyl}piperidin-3-yl)propanamide
• Synonyms: N-cyclopropyl-3-{1-[2-(phenylethynyl)benzyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.60268
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6432528
• LogD (pH = 7.4): 3.3333144
• Log P: 4.7022443
• Molar Refractivity: 113.8484 cm^3
• Polarizability: 45.907944 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.11
• LOG S: -5.38
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8