3-[(cyclohexylamino)methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one

• ChemBase ID: 316469
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(CNC1CCCCC1)O
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNC1CCCCC1
• InChI: InChI=1S/C20H30N2O3/c1-25-18-10-5-7-16(13-18)14-22-12-6-11-20(24,19(22)23)15-21-17-8-3-2-4-9-17/h5,7,10,13,17,21,24H,2-4,6,8-9,11-12,14-15H2,1H3
• InChIKey: IBOGCCDPBSPNPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cyclohexylamino)methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• IUPAC Traditional name: 3-[(cyclohexylamino)methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• Synonyms: 3-[(cyclohexylamino)methyl]-3-hydroxy-1-(3-methoxybenzyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 98.0269 cm^3
• Polarizability: 38.678833 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.463252
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9019929
• LogD (pH = 7.4): 0.03520576
• Log P: 2.2951963

供应商提供(Chembridge)

• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 3.04
• LOG S: -3.13