1-(2-methyl-1,3-thiazole-4-carbonyl)-3-[3-(propan-2-yloxy)benzoyl]piperidine

• ChemBase ID: 721872
• Molecular Formular: C20H24N2O3S
• Molecular Mass: 372.48116
• Monoisotopic Mass: 372.15076364
• SMILES: c1(nc(sc1)C)C(=O)N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1csc(n1)C)C
• InChI: InChI=1S/C20H24N2O3S/c1-13(2)25-17-8-4-6-15(10-17)19(23)16-7-5-9-22(11-16)20(24)18-12-26-14(3)21-18/h4,6,8,10,12-13,16H,5,7,9,11H2,1-3H3
• InChIKey: HBELEGFGZVOWMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1,3-thiazole-4-carbonyl)-3-[3-(propan-2-yloxy)benzoyl]piperidine
• IUPAC Traditional name: 3-(3-isopropoxybenzoyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine
• Synonyms: (3-isopropoxyphenyl){1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.24179
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.037912
• LogD (pH = 7.4): 3.037915
• Log P: 3.037915
• Molar Refractivity: 101.8825 cm^3
• Polarizability: 38.89934 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.24
• LOG S: -4.27
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4