3-cyclopentyl-N-{[1-(pyridin-2-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}propanamide

• ChemBase ID: 531125
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: N1(CC(=CCC1)CNC(=O)CCC1CCCC1)Cc1ncccc1
• Canonical SMILES: O=C(NCC1=CCCN(C1)Cc1ccccn1)CCC1CCCC1
• InChI: InChI=1S/C20H29N3O/c24-20(11-10-17-6-1-2-7-17)22-14-18-8-5-13-23(15-18)16-19-9-3-4-12-21-19/h3-4,8-9,12,17H,1-2,5-7,10-11,13-16H2,(H,22,24)
• InChIKey: SBTRLJIDUKNTPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopentyl-N-{[1-(pyridin-2-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}propanamide
• IUPAC Traditional name: 3-cyclopentyl-N-{[1-(pyridin-2-ylmethyl)-5,6-dihydro-2H-pyridin-3-yl]methyl}propanamide
• Synonyms: 3-cyclopentyl-N-{[1-(pyridin-2-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.731367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.90221494
• LogD (pH = 7.4): 2.257327
• Log P: 2.3994527
• Molar Refractivity: 97.9615 cm^3
• Polarizability: 38.096783 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: 2.23
• LOG S: -2.19
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7