N-tert-butyl-3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carboxamide

• ChemBase ID: 395963
• Molecular Formular: C19H31N3O
• Molecular Mass: 317.46894
• Monoisotopic Mass: 317.24671263
• SMILES: C(=O)(N1CC(Nc2ccc(cc2)C(C)C)CCC1)NC(C)(C)C
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)NC(C)(C)C
• InChI: InChI=1S/C19H31N3O/c1-14(2)15-8-10-16(11-9-15)20-17-7-6-12-22(13-17)18(23)21-19(3,4)5/h8-11,14,17,20H,6-7,12-13H2,1-5H3,(H,21,23)
• InChIKey: LQZJOHKEOBVIAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carboxamide
• IUPAC Traditional name: N-tert-butyl-3-[(4-isopropylphenyl)amino]piperidine-1-carboxamide
• Synonyms: N-(tert-butyl)-3-[(4-isopropylphenyl)amino]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.470413
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2647817
• LogD (pH = 7.4): 3.3450997
• Log P: 3.3462267
• Molar Refractivity: 97.3231 cm^3
• Polarizability: 36.950798 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 2
• Log P: 4.4
• LOG S: -5.99
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3