1-[1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol

• ChemBase ID: 791602
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: c1(C(=O)N2CCC(C(Cc3ccccc3)O)CC2)c(nc(s1)N)C
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1sc(nc1C)N)Cc1ccccc1
• InChI: InChI=1S/C18H23N3O2S/c1-12-16(24-18(19)20-12)17(23)21-9-7-14(8-10-21)15(22)11-13-5-3-2-4-6-13/h2-6,14-15,22H,7-11H2,1H3,(H2,19,20)
• InChIKey: JKMKEIUWQORGEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol
• IUPAC Traditional name: 1-[1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-2-phenylethanol
• Synonyms: 1-{1-[(2-amino-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-piperidinyl}-2-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.792263
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8983792
• LogD (pH = 7.4): 1.9006968
• Log P: 1.9007264
• Molar Refractivity: 96.2676 cm^3
• Polarizability: 36.16218 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.78
• LOG S: -2.38
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 4