N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-methyl-4-oxo-N-(pyridin-3-ylmethyl)pentanamide

• ChemBase ID: 492116
• Molecular Formular: C23H35N3O2
• Molecular Mass: 385.5429
• Monoisotopic Mass: 385.27292738
• SMILES: N(C(=O)C(CC(=O)C)C)(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: CC(=O)CC(C(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C23H35N3O2/c1-18(14-19(2)27)23(28)26(17-21-6-5-11-24-15-21)16-20-9-12-25(13-10-20)22-7-3-4-8-22/h5-6,11,15,18,20,22H,3-4,7-10,12-14,16-17H2,1-2H3
• InChIKey: BASMNSMJUIRJAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-methyl-4-oxo-N-(pyridin-3-ylmethyl)pentanamide
• IUPAC Traditional name: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-methyl-4-oxo-N-(pyridin-3-ylmethyl)pentanamide
• Synonyms: N-[(1-cyclopentyl-4-piperidinyl)methyl]-2-methyl-4-oxo-N-(3-pyridinylmethyl)pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.010588
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9141642
• LogD (pH = 7.4): 0.620876
• Log P: 2.4634478
• Molar Refractivity: 112.4162 cm^3
• Polarizability: 43.925232 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.02
• LOG S: -2.22
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 8