N-(4-{[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl}phenyl)acetamide

• ChemBase ID: 720245
• Molecular Formular: C23H30N2O3
• Molecular Mass: 382.4959
• Monoisotopic Mass: 382.22564283
• SMILES: N1(Cc2ccc(NC(=O)C)cc2)CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(cc1)NC(=O)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H30N2O3/c1-18(27)24-21-7-3-20(4-8-21)16-25-13-11-23(17-26,12-14-25)15-19-5-9-22(28-2)10-6-19/h3-10,26H,11-17H2,1-2H3,(H,24,27)
• InChIKey: BKFDMFULIHJPCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl}phenyl)acetamide
• Synonyms: N-(4-{[4-(hydroxymethyl)-4-(4-methoxybenzyl)-1-piperidinyl]methyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 113.5633 cm^3
• Polarizability: 43.390663 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.2824545
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.37256896
• LogD (pH = 7.4): 1.2942185
• Log P: 2.7297156

供应商提供(Chembridge)

• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 2.58
• LOG S: -3.21