N-(2H-1,3-benzodioxol-5-yl)-3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carboxamide

• ChemBase ID: 492649
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(N1CC(Nc2ccc(cc2)C(C)C)CCC1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H27N3O3/c1-15(2)16-5-7-17(8-6-16)23-19-4-3-11-25(13-19)22(26)24-18-9-10-20-21(12-18)28-14-27-20/h5-10,12,15,19,23H,3-4,11,13-14H2,1-2H3,(H,24,26)
• InChIKey: DREAPRPOQXHUAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-3-[(4-isopropylphenyl)amino]piperidine-1-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-3-[(4-isopropylphenyl)amino]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.47638
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8317902
• LogD (pH = 7.4): 3.931634
• Log P: 3.933069
• Molar Refractivity: 110.8428 cm^3
• Polarizability: 41.62459 Å^3
• Polar Surface Area: 62.83 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: 4.16
• LOG S: -5.64
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 3