3-amino-N-[3-(3-phenylpropoxy)phenyl]piperidine-1-carboxamide

• ChemBase ID: 852163
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: C(=O)(N1CC(N)CCC1)Nc1cc(OCCCc2ccccc2)ccc1
• Canonical SMILES: NC1CCCN(C1)C(=O)Nc1cccc(c1)OCCCc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c22-18-10-5-13-24(16-18)21(25)23-19-11-4-12-20(15-19)26-14-6-9-17-7-2-1-3-8-17/h1-4,7-8,11-12,15,18H,5-6,9-10,13-14,16,22H2,(H,23,25)
• InChIKey: RXQSJNPCTHRUOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-[3-(3-phenylpropoxy)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-amino-N-[3-(3-phenylpropoxy)phenyl]piperidine-1-carboxamide
• Synonyms: 3-amino-N-[3-(3-phenylpropoxy)phenyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.996428
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3141032
• LogD (pH = 7.4): 1.3165958
• Log P: 3.2933753
• Molar Refractivity: 104.9839 cm^3
• Polarizability: 40.230713 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.54
• LOG S: -4.8
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6