N-{[1-(carbamoylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}-3-phenylpropanamide

• ChemBase ID: 590983
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: N1(CC(=O)N)CC=C(CNC(=O)CCc2ccccc2)CC1
• Canonical SMILES: O=C(CCc1ccccc1)NCC1=CCN(CC1)CC(=O)N
• InChI: InChI=1S/C17H23N3O2/c18-16(21)13-20-10-8-15(9-11-20)12-19-17(22)7-6-14-4-2-1-3-5-14/h1-5,8H,6-7,9-13H2,(H2,18,21)(H,19,22)
• InChIKey: HYPXGWOYMXPCFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(carbamoylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}-3-phenylpropanamide
• IUPAC Traditional name: N-{[1-(carbamoylmethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl}-3-phenylpropanamide
• Synonyms: N-{[1-(2-amino-2-oxoethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.596974
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0001061
• LogD (pH = 7.4): 0.32778698
• Log P: 0.4590255
• Molar Refractivity: 87.4804 cm^3
• Polarizability: 33.55707 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.42
• LOG S: -1.75
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7