1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-({[(1r,4r)-4-hydroxycyclohexyl]amino}methyl)piperidin-2-one

• ChemBase ID: 587081
• Molecular Formular: C21H32N2O5
• Molecular Mass: 392.48918
• Monoisotopic Mass: 392.23112213
• SMILES: C1(=O)N(Cc2c(c(OC)ccc2)OC)CCCC1(CN[C@@H]1CC[C@H](CC1)O)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CN[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C21H32N2O5/c1-27-18-6-3-5-15(19(18)28-2)13-23-12-4-11-21(26,20(23)25)14-22-16-7-9-17(24)10-8-16/h3,5-6,16-17,22,24,26H,4,7-14H2,1-2H3/t16-,17-,21?
• InChIKey: JPEJFIJALAGFHH-UYJZDEDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-({[(1r,4r)-4-hydroxycyclohexyl]amino}methyl)piperidin-2-one
• IUPAC Traditional name: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-({[(1r,4r)-4-hydroxycyclohexyl]amino}methyl)piperidin-2-one
• Synonyms: 1-(2,3-dimethoxybenzyl)-3-hydroxy-3-{[(trans-4-hydroxycyclohexyl)amino]methyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.455663
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.4045475
• LogD (pH = 7.4): -1.2271347
• Log P: 0.7508066
• Molar Refractivity: 106.1596 cm^3
• Polarizability: 41.84032 Å^3
• Polar Surface Area: 91.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.36
• LOG S: -2.37
• Polar Surface Area: 91.26 Å^2
• Rotatable Bonds: 7