N-(2,3-dimethylphenyl)-3-[(3,4-dimethylphenyl)amino]piperidine-1-carboxamide

• ChemBase ID: 835845
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: C(=O)(N1CC(Nc2cc(c(cc2)C)C)CCC1)Nc1c(c(ccc1)C)C
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)Nc1cccc(c1C)C
• InChI: InChI=1S/C22H29N3O/c1-15-10-11-19(13-17(15)3)23-20-8-6-12-25(14-20)22(26)24-21-9-5-7-16(2)18(21)4/h5,7,9-11,13,20,23H,6,8,12,14H2,1-4H3,(H,24,26)
• InChIKey: SIJHEICDVKIZKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dimethylphenyl)-3-[(3,4-dimethylphenyl)amino]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2,3-dimethylphenyl)-3-[(3,4-dimethylphenyl)amino]piperidine-1-carboxamide
• Synonyms: N-(2,3-dimethylphenyl)-3-[(3,4-dimethylphenyl)amino]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.605383
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.967817
• LogD (pH = 7.4): 5.116247
• Log P: 5.1185117
• Molar Refractivity: 111.0499 cm^3
• Polarizability: 40.786415 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 2
• Log P: 4.38
• LOG S: -6.48
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3