3-(2-{[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino}ethyl)-1,3-oxazinan-2-one

• ChemBase ID: 792331
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: c1(nc2c(s1)cccc2)N1CCC(CC1)NCCN1C(=O)OCCC1
• Canonical SMILES: O=C1OCCCN1CCNC1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H24N4O2S/c23-18-22(9-3-13-24-18)12-8-19-14-6-10-21(11-7-14)17-20-15-4-1-2-5-16(15)25-17/h1-2,4-5,14,19H,3,6-13H2
• InChIKey: IHAWIZCHYWLSSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino}ethyl)-1,3-oxazinan-2-one
• IUPAC Traditional name: 3-(2-{[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino}ethyl)-1,3-oxazinan-2-one
• Synonyms: 3-(2-{[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino}ethyl)-1,3-oxazinan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.884889
• LogD (pH = 7.4): 0.12599416
• Log P: 2.3027885
• Molar Refractivity: 97.9973 cm^3
• Polarizability: 38.977295 Å^3
• Polar Surface Area: 57.7 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: 1.89
• LOG S: -2.43
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5