N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(pyridin-4-yl)propanamide

• ChemBase ID: 516955
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: N(C(=O)CCc1ccncc1)[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=C(N[C@@H]1CCC[C@H]1OCc1ccccc1)CCc1ccncc1
• InChI: InChI=1S/C20H24N2O2/c23-20(10-9-16-11-13-21-14-12-16)22-18-7-4-8-19(18)24-15-17-5-2-1-3-6-17/h1-3,5-6,11-14,18-19H,4,7-10,15H2,(H,22,23)/t18-,19-/m1/s1
• InChIKey: DYIBJHDVBIZDLC-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(pyridin-4-yl)propanamide
• IUPAC Traditional name: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(pyridin-4-yl)propanamide
• Synonyms: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-pyridin-4-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.446178
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.785456
• LogD (pH = 7.4): 2.9002807
• Log P: 2.9020216
• Molar Refractivity: 93.6671 cm^3
• Polarizability: 36.766815 Å^3
• Polar Surface Area: 51.22 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: 2.24
• LOG S: -2.18
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 7