1-({3-[(2,4,6-trimethylphenyl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide

• ChemBase ID: 819884
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: N(c1c(cc(cc1C)C)C)C(=O)c1cc(CN2CC(C(=O)N)CCC2)ccc1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1cccc(c1)C(=O)Nc1c(C)cc(cc1C)C
• InChI: InChI=1S/C23H29N3O2/c1-15-10-16(2)21(17(3)11-15)25-23(28)19-7-4-6-18(12-19)13-26-9-5-8-20(14-26)22(24)27/h4,6-7,10-12,20H,5,8-9,13-14H2,1-3H3,(H2,24,27)(H,25,28)
• InChIKey: WECCUFPGUHJWSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[(2,4,6-trimethylphenyl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-({3-[(2,4,6-trimethylphenyl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide
• Synonyms: 1-{3-[(mesitylamino)carbonyl]benzyl}piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.422038
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2500497
• LogD (pH = 7.4): 3.0217419
• Log P: 3.968867
• Molar Refractivity: 115.3079 cm^3
• Polarizability: 43.12716 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.35
• LOG S: -3.97
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5