1-(3-phenylpropyl)-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 665489
• Molecular Formular: C24H27N3OS
• Molecular Mass: 405.55568
• Monoisotopic Mass: 405.1874835
• SMILES: C(=O)(Nc1cc(c2ncsc2)ccc1)C1CCN(CC1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCN(CC1)CCCc1ccccc1)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C24H27N3OS/c28-24(26-22-10-4-9-21(16-22)23-17-29-18-25-23)20-11-14-27(15-12-20)13-5-8-19-6-2-1-3-7-19/h1-4,6-7,9-10,16-18,20H,5,8,11-15H2,(H,26,28)
• InChIKey: MMIIXDXEACSDTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenylpropyl)-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(3-phenylpropyl)-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(3-phenylpropyl)-N-[3-(1,3-thiazol-4-yl)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.790944
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4929563
• LogD (pH = 7.4): 2.8609316
• Log P: 4.8471537
• Molar Refractivity: 120.5885 cm^3
• Polarizability: 47.168106 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.14
• LOG S: -5.99
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7