N-({1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}methyl)-2-hydroxy-2-methylpropanamide

• ChemBase ID: 376380
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: C(=O)(NCC1CCN(Cc2cc(cc(c2)C)C)CC1)C(O)(C)C
• Canonical SMILES: Cc1cc(CN2CCC(CC2)CNC(=O)C(O)(C)C)cc(c1)C
• InChI: InChI=1S/C19H30N2O2/c1-14-9-15(2)11-17(10-14)13-21-7-5-16(6-8-21)12-20-18(22)19(3,4)23/h9-11,16,23H,5-8,12-13H2,1-4H3,(H,20,22)
• InChIKey: UGNUXUUHNOHDNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}methyl)-2-hydroxy-2-methylpropanamide
• IUPAC Traditional name: N-({1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}methyl)-2-hydroxy-2-methylpropanamide
• Synonyms: N-{[1-(3,5-dimethylbenzyl)piperidin-4-yl]methyl}-2-hydroxy-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.310411
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6688022
• LogD (pH = 7.4): 0.8262935
• Log P: 2.6163926
• Molar Refractivity: 95.2361 cm^3
• Polarizability: 36.739628 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: 2.54
• LOG S: -3.69
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5