1-cycloheptyl-N-[(2,4-dimethoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 393365
• Molecular Formular: C22H32N2O4
• Molecular Mass: 388.50048
• Monoisotopic Mass: 388.23620751
• SMILES: N1(CC(C(=O)NCc2c(cc(cc2)OC)OC)CCC1=O)C1CCCCCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)C1CCC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C22H32N2O4/c1-27-19-11-9-16(20(13-19)28-2)14-23-22(26)17-10-12-21(25)24(15-17)18-7-5-3-4-6-8-18/h9,11,13,17-18H,3-8,10,12,14-15H2,1-2H3,(H,23,26)
• InChIKey: URXZXTWBRWKCCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cycloheptyl-N-[(2,4-dimethoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-cycloheptyl-N-[(2,4-dimethoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• Synonyms: 1-cycloheptyl-N-(2,4-dimethoxybenzyl)-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.393391
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5369904
• LogD (pH = 7.4): 2.5369906
• Log P: 2.5369906
• Molar Refractivity: 107.7146 cm^3
• Polarizability: 42.11004 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.47
• LOG S: -3.84
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4