N-(4-{[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl}phenyl)acetamide

• ChemBase ID: 853982
• Molecular Formular: C23H30N2O3
• Molecular Mass: 382.4959
• Monoisotopic Mass: 382.22564283
• SMILES: N1(CC(Cc2cc(OC)ccc2)(CO)CCC1)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(cc1)NC(=O)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H30N2O3/c1-18(27)24-21-9-7-19(8-10-21)15-25-12-4-11-23(16-25,17-26)14-20-5-3-6-22(13-20)28-2/h3,5-10,13,26H,4,11-12,14-17H2,1-2H3,(H,24,27)
• InChIKey: CTKKPVRLADYVCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl}phenyl)acetamide
• Synonyms: N-(4-{[3-(hydroxymethyl)-3-(3-methoxybenzyl)-1-piperidinyl]methyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.276956
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.21747884
• LogD (pH = 7.4): 1.4488254
• Log P: 2.885623
• Molar Refractivity: 113.4093 cm^3
• Polarizability: 43.391247 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.58
• LOG S: -3.28
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6