1-(cyclopropylmethyl)-3-({[(5-fluoro-2-methylphenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase ID: 367660
• Molecular Formular: C18H25FN2O2
• Molecular Mass: 320.4017032
• Monoisotopic Mass: 320.19000627
• SMILES: C1(=O)N(CC2CC2)CCCC1(O)CNCc1c(ccc(c1)F)C
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1cc(F)ccc1C)CC1CC1
• InChI: InChI=1S/C18H25FN2O2/c1-13-3-6-16(19)9-15(13)10-20-12-18(23)7-2-8-21(17(18)22)11-14-4-5-14/h3,6,9,14,20,23H,2,4-5,7-8,10-12H2,1H3
• InChIKey: AVGAWEHVFSPUPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-3-({[(5-fluoro-2-methylphenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC Traditional name: 1-(cyclopropylmethyl)-3-({[(5-fluoro-2-methylphenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• Synonyms: 1-(cyclopropylmethyl)-3-{[(5-fluoro-2-methylbenzyl)amino]methyl}-3-hydroxy-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.451945
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.74613637
• LogD (pH = 7.4): 0.91159815
• Log P: 2.0902977
• Molar Refractivity: 87.7491 cm^3
• Polarizability: 33.91097 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.9
• LOG S: -3.65
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6