3-({[(2,3-dimethylphenyl)methyl]amino}methyl)-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

• ChemBase ID: 863588
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: C1(=O)C(O)(CNCc2c(c(ccc2)C)C)CCCN1CCc1ccccc1
• Canonical SMILES: Cc1c(CNCC2(O)CCCN(C2=O)CCc2ccccc2)cccc1C
• InChI: InChI=1S/C23H30N2O2/c1-18-8-6-11-21(19(18)2)16-24-17-23(27)13-7-14-25(22(23)26)15-12-20-9-4-3-5-10-20/h3-6,8-11,24,27H,7,12-17H2,1-2H3
• InChIKey: ORETUVWABOSYKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(2,3-dimethylphenyl)methyl]amino}methyl)-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
• IUPAC Traditional name: 3-({[(2,3-dimethylphenyl)methyl]amino}methyl)-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
• Synonyms: 3-{[(2,3-dimethylbenzyl)amino]methyl}-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.452763
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7143159
• LogD (pH = 7.4): 2.262092
• Log P: 3.6935742
• Molar Refractivity: 109.9995 cm^3
• Polarizability: 42.665066 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.74
• LOG S: -5.07
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7