3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-1-(2-cyclohexylethyl)-3-hydroxypiperidin-2-one

• ChemBase ID: 773099
• Molecular Formular: C22H32N2O4
• Molecular Mass: 388.50048
• Monoisotopic Mass: 388.23620751
• SMILES: C1(=O)C(O)(CNCc2cc3c(OCO3)cc2)CCCN1CCC1CCCCC1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ccc2c(c1)OCO2)CCC1CCCCC1
• InChI: InChI=1S/C22H32N2O4/c25-21-22(26,10-4-11-24(21)12-9-17-5-2-1-3-6-17)15-23-14-18-7-8-19-20(13-18)28-16-27-19/h7-8,13,17,23,26H,1-6,9-12,14-16H2
• InChIKey: NESJWWZCYBCZOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-1-(2-cyclohexylethyl)-3-hydroxypiperidin-2-one
• IUPAC Traditional name: 3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-1-(2-cyclohexylethyl)-3-hydroxypiperidin-2-one
• Synonyms: 3-{[(1,3-benzodioxol-5-ylmethyl)amino]methyl}-1-(2-cyclohexylethyl)-3-hydroxypiperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.451877
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.034307275
• LogD (pH = 7.4): 1.6444297
• Log P: 2.7577288
• Molar Refractivity: 106.7394 cm^3
• Polarizability: 42.314484 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.61
• LOG S: -5.12
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 7