3-[(cyclopropylamino)methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one

• ChemBase ID: 469835
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(CNC1CC1)O
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNC1CC1
• InChI: InChI=1S/C17H24N2O2/c1-13-4-2-5-14(10-13)11-19-9-3-8-17(21,16(19)20)12-18-15-6-7-15/h2,4-5,10,15,18,21H,3,6-9,11-12H2,1H3
• InChIKey: KTDIFONIFLFBTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cyclopropylamino)methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• IUPAC Traditional name: 3-[(cyclopropylamino)methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• Synonyms: 3-[(cyclopropylamino)methyl]-3-hydroxy-1-(3-methylbenzyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.452231
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4130287
• LogD (pH = 7.4): 0.04645143
• Log P: 1.632583
• Molar Refractivity: 82.8019 cm^3
• Polarizability: 32.40098 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.94
• LOG S: -2.84
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5