3-(3-methoxypropyl)-1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 543336
• Molecular Formular: C19H24N2O4S
• Molecular Mass: 376.46986
• Monoisotopic Mass: 376.14567826
• SMILES: N1(C(=O)c2cc3nc(sc3cc2)C)CC(C(=O)O)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)c1ccc2c(c1)nc(s2)C)C(=O)O
• InChI: InChI=1S/C19H24N2O4S/c1-13-20-15-11-14(5-6-16(15)26-13)17(22)21-9-3-7-19(12-21,18(23)24)8-4-10-25-2/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,23,24)
• InChIKey: LUOVMXFOSWAJIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxypropyl)-1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(3-methoxypropyl)-1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidine-3-carboxylic acid
• Synonyms: 3-(3-methoxypropyl)-1-[(2-methyl-1,3-benzothiazol-5-yl)carbonyl]piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.5378246
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4054312
• LogD (pH = 7.4): -0.36607903
• Log P: 2.4151466
• Molar Refractivity: 99.052 cm^3
• Polarizability: 39.131886 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.06
• LOG S: -2.85
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 6