3-(2-amino-1,3-thiazol-4-yl)-1-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 333045
• Molecular Formular: C20H27N3O2S
• Molecular Mass: 373.51228
• Monoisotopic Mass: 373.18239812
• SMILES: n1c(scc1CCC(=O)N1CCC(CC1)C(CCc1ccccc1)O)N
• Canonical SMILES: Nc1scc(n1)CCC(=O)N1CCC(CC1)C(CCc1ccccc1)O
• InChI: InChI=1S/C20H27N3O2S/c21-20-22-17(14-26-20)7-9-19(25)23-12-10-16(11-13-23)18(24)8-6-15-4-2-1-3-5-15/h1-5,14,16,18,24H,6-13H2,(H2,21,22)
• InChIKey: HPGOXGTZRXUKHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]propan-1-one
• Synonyms: 1-{1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-piperidinyl}-3-phenyl-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.928379
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.319016
• LogD (pH = 7.4): 2.3793063
• Log P: 2.3801355
• Molar Refractivity: 104.7216 cm^3
• Polarizability: 40.11399 Å^3
• Polar Surface Area: 79.45 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: 2.35
• LOG S: -3.93
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 7