1-(cyclobutylmethyl)-3-hydroxy-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]piperidin-2-one

• ChemBase ID: 708790
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: C1(C(=O)N(CC2CCC2)CCC1)(CN1CC=C(CC1)c1ccccc1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCC(=CC1)c1ccccc1)CC1CCC1
• InChI: InChI=1S/C22H30N2O2/c25-21-22(26,12-5-13-24(21)16-18-6-4-7-18)17-23-14-10-20(11-15-23)19-8-2-1-3-9-19/h1-3,8-10,18,26H,4-7,11-17H2
• InChIKey: DVLHCSIKLCGBDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclobutylmethyl)-3-hydroxy-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]piperidin-2-one
• IUPAC Traditional name: 1-(cyclobutylmethyl)-3-hydroxy-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]piperidin-2-one
• Synonyms: 1-(cyclobutylmethyl)-3-hydroxy-3-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)methyl]-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.443723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39225832
• LogD (pH = 7.4): 1.281619
• Log P: 2.6975684
• Molar Refractivity: 105.2562 cm^3
• Polarizability: 40.799294 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.89
• LOG S: -3.74
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5