N-[7-oxo-5-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide

• ChemBase ID: 442014
• Molecular Formular: C16H21N3O3S
• Molecular Mass: 335.42124
• Monoisotopic Mass: 335.13036255
• SMILES: c12c(nc(s1)NC(=O)CC)CC(C(=O)N1CCCCC1)CC2=O
• Canonical SMILES: CCC(=O)Nc1nc2c(s1)C(=O)CC(C2)C(=O)N1CCCCC1
• InChI: InChI=1S/C16H21N3O3S/c1-2-13(21)18-16-17-11-8-10(9-12(20)14(11)23-16)15(22)19-6-4-3-5-7-19/h10H,2-9H2,1H3,(H,17,18,21)
• InChIKey: BLDDNZDWGQYRBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[7-oxo-5-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide
• IUPAC Traditional name: N-[7-oxo-5-(piperidine-1-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]propanamide
• Synonyms: N-[7-oxo-5-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.676331
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2822862
• LogD (pH = 7.4): 1.2820708
• Log P: 1.2822893
• Molar Refractivity: 87.8561 cm^3
• Polarizability: 33.163578 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -3.01
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 2