N-({1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl}methyl)-2,2-dimethylpropanamide

• ChemBase ID: 449894
• Molecular Formular: C19H30N2O3
• Molecular Mass: 334.4531
• Monoisotopic Mass: 334.22564283
• SMILES: C(=O)(NCC1CN(Cc2cc(c(cc2)OC)O)CCC1)C(C)(C)C
• Canonical SMILES: COc1ccc(cc1O)CN1CCCC(C1)CNC(=O)C(C)(C)C
• InChI: InChI=1S/C19H30N2O3/c1-19(2,3)18(23)20-11-15-6-5-9-21(13-15)12-14-7-8-17(24-4)16(22)10-14/h7-8,10,15,22H,5-6,9,11-13H2,1-4H3,(H,20,23)
• InChIKey: BMNFFXSFUGEZAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl}methyl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-({1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl}methyl)-2,2-dimethylpropanamide
• Synonyms: N-{[1-(3-hydroxy-4-methoxybenzyl)piperidin-3-yl]methyl}-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.871524
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33171332
• LogD (pH = 7.4): 2.0900652
• Log P: 2.677241
• Molar Refractivity: 96.292 cm^3
• Polarizability: 37.551437 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: 1.4
• LOG S: -2.83
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6