1-(cyclobutylmethyl)-3-({[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase ID: 822069
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: C1(=O)N(CC2CCC2)CCCC1(O)CNCc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ccc2c(c1)CC(O2)(C)C)CC1CCC1
• InChI: InChI=1S/C22H32N2O3/c1-21(2)12-18-11-17(7-8-19(18)27-21)13-23-15-22(26)9-4-10-24(20(22)25)14-16-5-3-6-16/h7-8,11,16,23,26H,3-6,9-10,12-15H2,1-2H3
• InChIKey: CGEYRHYGFZYPFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclobutylmethyl)-3-({[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC Traditional name: 1-(cyclobutylmethyl)-3-({[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• Synonyms: 1-(cyclobutylmethyl)-3-({[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}methyl)-3-hydroxy-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.452171
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.43100923
• LogD (pH = 7.4): 1.1950017
• Log P: 2.458112
• Molar Refractivity: 105.9223 cm^3
• Polarizability: 41.553997 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.96
• LOG S: -4.73
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6