1-(3-{[3-(4-hydroxyphenyl)phenyl]formamido}propyl)piperidine-3-carboxamide

• ChemBase ID: 682010
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C1(C(=O)N)CN(CCCNC(=O)c2cc(c3ccc(cc3)O)ccc2)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCCNC(=O)c1cccc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C22H27N3O3/c23-21(27)19-6-2-12-25(15-19)13-3-11-24-22(28)18-5-1-4-17(14-18)16-7-9-20(26)10-8-16/h1,4-5,7-10,14,19,26H,2-3,6,11-13,15H2,(H2,23,27)(H,24,28)
• InChIKey: DFGDHLISNATYRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[3-(4-hydroxyphenyl)phenyl]formamido}propyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(3-{[3-(4-hydroxyphenyl)phenyl]formamido}propyl)piperidine-3-carboxamide
• Synonyms: 1-(3-{[(4'-hydroxybiphenyl-3-yl)carbonyl]amino}propyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.941513
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3814679
• LogD (pH = 7.4): 0.12892707
• Log P: 1.4638022
• Molar Refractivity: 110.0848 cm^3
• Polarizability: 43.29064 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.56
• LOG S: -2.73
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 7