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

• ChemBase ID: 652953
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: n1c(scc1CCC(=O)N1CC(c2cc(ccc2)C)CCC1)N
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C18H23N3OS/c1-13-4-2-5-14(10-13)15-6-3-9-21(11-15)17(22)8-7-16-12-23-18(19)20-16/h2,4-5,10,12,15H,3,6-9,11H2,1H3,(H2,19,20)
• InChIKey: IKIZJARYQVMGCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-[3-(3-methylphenyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-[3-(3-methylphenyl)piperidin-1-yl]propan-1-one
• Synonyms: 4-{3-[3-(3-methylphenyl)piperidin-1-yl]-3-oxopropyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.88545
• LogD (pH = 7.4): 2.9457402
• Log P: 2.9465694
• Molar Refractivity: 94.2903 cm^3
• Polarizability: 35.801853 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.13
• LOG S: -4.28
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 4