3-[(cycloheptylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase ID: 487724
• Molecular Formular: C22H34N2O4
• Molecular Mass: 390.51636
• Monoisotopic Mass: 390.25185758
• SMILES: C1(=O)N(Cc2c(c(OC)ccc2)OC)CCCC1(CNC1CCCCCC1)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CNC1CCCCCC1
• InChI: InChI=1S/C22H34N2O4/c1-27-19-12-7-9-17(20(19)28-2)15-24-14-8-13-22(26,21(24)25)16-23-18-10-5-3-4-6-11-18/h7,9,12,18,23,26H,3-6,8,10-11,13-16H2,1-2H3
• InChIKey: YILDLYNMXHTJBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cycloheptylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC Traditional name: 3-[(cycloheptylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• Synonyms: 3-[(cycloheptylamino)methyl]-1-(2,3-dimethoxybenzyl)-3-hydroxypiperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.466637
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.62382823
• LogD (pH = 7.4): 0.23533039
• Log P: 2.5820937
• Molar Refractivity: 109.0911 cm^3
• Polarizability: 43.042988 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: 2.63
• LOG S: -4.29
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 7