N-cyclopentyl-2-methyl-N-(3-phenylprop-2-yn-1-yl)pyridine-3-carboxamide

• ChemBase ID: 600193
• Molecular Formular: C21H22N2O
• Molecular Mass: 318.41218
• Monoisotopic Mass: 318.17321333
• SMILES: C(=O)(c1c(nccc1)C)N(C1CCCC1)CC#Cc1ccccc1
• Canonical SMILES: Cc1ncccc1C(=O)N(C1CCCC1)CC#Cc1ccccc1
• InChI: InChI=1S/C21H22N2O/c1-17-20(14-7-15-22-17)21(24)23(19-12-5-6-13-19)16-8-11-18-9-3-2-4-10-18/h2-4,7,9-10,14-15,19H,5-6,12-13,16H2,1H3
• InChIKey: SFVBQXPLADBPMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-2-methyl-N-(3-phenylprop-2-yn-1-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-cyclopentyl-2-methyl-N-(3-phenylprop-2-yn-1-yl)pyridine-3-carboxamide
• Synonyms: N-cyclopentyl-2-methyl-N-(3-phenylprop-2-yn-1-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6939733
• LogD (pH = 7.4): 3.7373705
• Log P: 3.7379549
• Molar Refractivity: 94.0221 cm^3
• Polarizability: 36.532166 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.19
• LOG S: -4.25
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5