4-{2-[4-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase ID: 470329
• Molecular Formular: C18H24N2O3S
• Molecular Mass: 348.45976
• Monoisotopic Mass: 348.15076364
• SMILES: N1(CC(=O)N2CCC(CC2)CCOC)C(=O)CSc2c1cccc2
• Canonical SMILES: COCCC1CCN(CC1)C(=O)CN1C(=O)CSc2c1cccc2
• InChI: InChI=1S/C18H24N2O3S/c1-23-11-8-14-6-9-19(10-7-14)17(21)12-20-15-4-2-3-5-16(15)24-13-18(20)22/h2-5,14H,6-13H2,1H3
• InChIKey: XXSIDNUHIKPNSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC Traditional name: 4-{2-[4-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}-2H-1,4-benzothiazin-3-one
• Synonyms: 4-{2-[4-(2-methoxyethyl)-1-piperidinyl]-2-oxoethyl}-2H-1,4-benzothiazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.282423
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0000291
• LogD (pH = 7.4): 1.0000291
• Log P: 1.0000291
• Molar Refractivity: 96.056 cm^3
• Polarizability: 37.123978 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.76
• LOG S: -3.25
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5