N1-[2-(3-phenylpropoxy)phenyl]piperidine-1,4-dicarboxamide

• ChemBase ID: 767592
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(N1CCC(C(=O)N)CC1)Nc1c(OCCCc2ccccc2)cccc1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)Nc1ccccc1OCCCc1ccccc1
• InChI: InChI=1S/C22H27N3O3/c23-21(26)18-12-14-25(15-13-18)22(27)24-19-10-4-5-11-20(19)28-16-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,6,9,12-16H2,(H2,23,26)(H,24,27)
• InChIKey: DLNUUOZWSLUXHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-[2-(3-phenylpropoxy)phenyl]piperidine-1,4-dicarboxamide
• IUPAC Traditional name: N1-[2-(3-phenylpropoxy)phenyl]piperidine-1,4-dicarboxamide
• Synonyms: N~1~-[2-(3-phenylpropoxy)phenyl]piperidine-1,4-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.878211
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8909624
• LogD (pH = 7.4): 2.8909488
• Log P: 2.8909626
• Molar Refractivity: 110.027 cm^3
• Polarizability: 41.75085 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.41
• LOG S: -4.04
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7