2-methyl-5-oxo-N-[2-(piperidin-1-ylmethyl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase ID: 470938
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: C(=O)(N1CCC(=O)NCC1C)Nc1c(CN2CCCCC2)cccc1
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)Nc1ccccc1CN1CCCCC1)C
• InChI: InChI=1S/C19H28N4O2/c1-15-13-20-18(24)9-12-23(15)19(25)21-17-8-4-3-7-16(17)14-22-10-5-2-6-11-22/h3-4,7-8,15H,2,5-6,9-14H2,1H3,(H,20,24)(H,21,25)
• InChIKey: MYDBSVNEWWLFEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-oxo-N-[2-(piperidin-1-ylmethyl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 2-methyl-5-oxo-N-[2-(piperidin-1-ylmethyl)phenyl]-1,4-diazepane-1-carboxamide
• Synonyms: 2-methyl-5-oxo-N-[2-(piperidin-1-ylmethyl)phenyl]-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908984
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3042829
• LogD (pH = 7.4): 0.45997056
• Log P: 1.4933052
• Molar Refractivity: 100.0285 cm^3
• Polarizability: 37.874844 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.18
• LOG S: -3.17
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 3