N-cycloheptyl-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 445934
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: N1(C(=O)CCC(C(=O)NC2CCCCCC2)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NC1CCCCCC1
• InChI: InChI=1S/C21H30N2O3/c1-26-19-10-6-7-16(13-19)14-23-15-17(11-12-20(23)24)21(25)22-18-8-4-2-3-5-9-18/h6-7,10,13,17-18H,2-5,8-9,11-12,14-15H2,1H3,(H,22,25)
• InChIKey: ACDMWYSBZREHIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-cycloheptyl-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• Synonyms: N-cycloheptyl-1-(3-methoxybenzyl)-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.479266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6946616
• LogD (pH = 7.4): 2.6946619
• Log P: 2.6946619
• Molar Refractivity: 101.2514 cm^3
• Polarizability: 39.584187 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.02
• LOG S: -3.51
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4