1-methyl-N-[3-(3-methylbenzamido)phenyl]piperidine-2-carboxamide

• ChemBase ID: 717234
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: C(=O)(Nc1cc(NC(=O)c2cc(ccc2)C)ccc1)C1N(C)CCCC1
• Canonical SMILES: Cc1cccc(c1)C(=O)Nc1cccc(c1)NC(=O)C1CCCCN1C
• InChI: InChI=1S/C21H25N3O2/c1-15-7-5-8-16(13-15)20(25)22-17-9-6-10-18(14-17)23-21(26)19-11-3-4-12-24(19)2/h5-10,13-14,19H,3-4,11-12H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: DLGZXGAAEGQZQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[3-(3-methylbenzamido)phenyl]piperidine-2-carboxamide
• IUPAC Traditional name: 1-methyl-N-[3-(3-methylbenzamido)phenyl]piperidine-2-carboxamide
• Synonyms: 1-methyl-N-{3-[(3-methylbenzoyl)amino]phenyl}piperidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.062632
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9808512
• LogD (pH = 7.4): 3.5204015
• Log P: 3.7700832
• Molar Refractivity: 106.812 cm^3
• Polarizability: 39.58709 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.41
• LOG S: -4.68
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4