N-cyclopentyl-2-[4-(acetamidomethyl)-5-methyl-1,2,3,6-tetrahydropyridin-1-yl]propanamide

• ChemBase ID: 833918
• Molecular Formular: C17H29N3O2
• Molecular Mass: 307.43106
• Monoisotopic Mass: 307.22597718
• SMILES: N1(CC(=C(CNC(=O)C)CC1)C)C(C(=O)NC1CCCC1)C
• Canonical SMILES: CC(=O)NCC1=C(C)CN(CC1)C(C(=O)NC1CCCC1)C
• InChI: InChI=1S/C17H29N3O2/c1-12-11-20(9-8-15(12)10-18-14(3)21)13(2)17(22)19-16-6-4-5-7-16/h13,16H,4-11H2,1-3H3,(H,18,21)(H,19,22)
• InChIKey: PZDSWRNQSXKVCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-2-[4-(acetamidomethyl)-5-methyl-1,2,3,6-tetrahydropyridin-1-yl]propanamide
• IUPAC Traditional name: N-cyclopentyl-2-[4-(acetamidomethyl)-3-methyl-5,6-dihydro-2H-pyridin-1-yl]propanamide
• Synonyms: 2-[4-[(acetylamino)methyl]-5-methyl-3,6-dihydropyridin-1(2H)-yl]-N-cyclopentylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.301271
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.407473
• LogD (pH = 7.4): 0.22423825
• Log P: 0.5706205
• Molar Refractivity: 88.2433 cm^3
• Polarizability: 34.285114 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.89
• LOG S: -2.2
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5