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

• ChemBase ID: 680879
• Molecular Formular: C22H23N3O2S
• Molecular Mass: 393.50192
• Monoisotopic Mass: 393.15109799
• SMILES: C(=O)(Nc1cc(c2ncsc2)ccc1)C1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cccc(c1)O)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C22H23N3O2S/c26-20-6-1-3-16(11-20)13-25-9-7-17(8-10-25)22(27)24-19-5-2-4-18(12-19)21-14-28-15-23-21/h1-6,11-12,14-15,17,26H,7-10,13H2,(H,24,27)
• InChIKey: HBVDZNZRDBPGMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.459272
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1077372
• LogD (pH = 7.4): 2.8749294
• Log P: 3.5882363
• Molar Refractivity: 113.2134 cm^3
• Polarizability: 44.13466 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.96
• LOG S: -4.75
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5