2-[methyl(pyridin-3-ylmethyl)amino]-N-[(1-phenylcyclopentyl)methyl]acetamide

• ChemBase ID: 561202
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: C1(CNC(=O)CN(Cc2cnccc2)C)(c2ccccc2)CCCC1
• Canonical SMILES: O=C(CN(Cc1cccnc1)C)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C21H27N3O/c1-24(15-18-8-7-13-22-14-18)16-20(25)23-17-21(11-5-6-12-21)19-9-3-2-4-10-19/h2-4,7-10,13-14H,5-6,11-12,15-17H2,1H3,(H,23,25)
• InChIKey: YIBSLCSBEFBGDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(pyridin-3-ylmethyl)amino]-N-[(1-phenylcyclopentyl)methyl]acetamide
• IUPAC Traditional name: 2-[methyl(pyridin-3-ylmethyl)amino]-N-[(1-phenylcyclopentyl)methyl]acetamide
• Synonyms: N~2~-methyl-N~1~-[(1-phenylcyclopentyl)methyl]-N~2~-(pyridin-3-ylmethyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.546126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5654649
• LogD (pH = 7.4): 2.6971745
• Log P: 2.7732062
• Molar Refractivity: 100.8844 cm^3
• Polarizability: 39.46184 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.24
• LOG S: -3.13
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7