3-[3-(propan-2-yloxy)benzoyl]-1-(1,3-thiazole-5-carbonyl)piperidine

• ChemBase ID: 313431
• Molecular Formular: C19H22N2O3S
• Molecular Mass: 358.45458
• Monoisotopic Mass: 358.13511357
• SMILES: N1(C(=O)c2scnc2)CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1cncs1)C
• InChI: InChI=1S/C19H22N2O3S/c1-13(2)24-16-7-3-5-14(9-16)18(22)15-6-4-8-21(11-15)19(23)17-10-20-12-25-17/h3,5,7,9-10,12-13,15H,4,6,8,11H2,1-2H3
• InChIKey: WTOCZPRMQCQSOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(propan-2-yloxy)benzoyl]-1-(1,3-thiazole-5-carbonyl)piperidine
• IUPAC Traditional name: 3-(3-isopropoxybenzoyl)-1-(1,3-thiazole-5-carbonyl)piperidine
• Synonyms: (3-isopropoxyphenyl)[1-(1,3-thiazol-5-ylcarbonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.242128
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.661435
• LogD (pH = 7.4): 2.6614392
• Log P: 2.6614394
• Molar Refractivity: 97.5979 cm^3
• Polarizability: 37.148167 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: 2.74
• LOG S: -4.04
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4