N-[(3-hydroxyphenyl)methyl]-N-methyl-3-(piperidin-3-yl)benzamide

• ChemBase ID: 453017
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: C(=O)(N(Cc1cc(O)ccc1)C)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)c1cccc(c1)C1CCCNC1)C
• InChI: InChI=1S/C20H24N2O2/c1-22(14-15-5-2-9-19(23)11-15)20(24)17-7-3-6-16(12-17)18-8-4-10-21-13-18/h2-3,5-7,9,11-12,18,21,23H,4,8,10,13-14H2,1H3
• InChIKey: YNMUKDKMGBAHEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-hydroxyphenyl)methyl]-N-methyl-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-[(3-hydroxyphenyl)methyl]-N-methyl-3-(piperidin-3-yl)benzamide
• Synonyms: N-(3-hydroxybenzyl)-N-methyl-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.304075
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3351478
• LogD (pH = 7.4): 0.47472158
• Log P: 2.010337
• Molar Refractivity: 96.8673 cm^3
• Polarizability: 36.96927 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.81
• LOG S: -2.53
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4