6-{[2-(3-methoxypropyl)piperidin-1-yl]sulfonyl}-2,3-dihydro-1,3-benzothiazol-2-one

• ChemBase ID: 470986
• Molecular Formular: C16H22N2O4S2
• Molecular Mass: 370.48688
• Monoisotopic Mass: 370.10209919
• SMILES: S(=O)(=O)(N1C(CCCOC)CCCC1)c1cc2sc(=O)[nH]c2cc1
• Canonical SMILES: COCCCC1CCCCN1S(=O)(=O)c1ccc2c(c1)sc(=O)[nH]2
• InChI: InChI=1S/C16H22N2O4S2/c1-22-10-4-6-12-5-2-3-9-18(12)24(20,21)13-7-8-14-15(11-13)23-16(19)17-14/h7-8,11-12H,2-6,9-10H2,1H3,(H,17,19)
• InChIKey: NISOLSNVHXMEEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[2-(3-methoxypropyl)piperidin-1-yl]sulfonyl}-2,3-dihydro-1,3-benzothiazol-2-one
• IUPAC Traditional name: 6-[2-(3-methoxypropyl)piperidin-1-ylsulfonyl]-3H-1,3-benzothiazol-2-one
• Synonyms: 6-{[2-(3-methoxypropyl)-1-piperidinyl]sulfonyl}-1,3-benzothiazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.902209
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4833758
• LogD (pH = 7.4): 2.4832478
• Log P: 2.4833775
• Molar Refractivity: 97.0245 cm^3
• Polarizability: 37.56859 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.3
• LOG S: -3.87
• Polar Surface Area: 79.47 Å^2
• Rotatable Bonds: 5