4-[3-(methanesulfonylmethyl)piperidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

• ChemBase ID: 406547
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: c12c(N3CC(CS(=O)(=O)C)CCC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: CS(=O)(=O)CC1CCCN(C1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H23N3O3S/c1-26(23,24)12-14-5-4-8-22(10-14)19-16-9-15-6-2-3-7-18(15)25-11-17(16)20-13-21-19/h2-3,6-7,13-14H,4-5,8-12H2,1H3
• InChIKey: NUFQBGSBPCWPTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(methanesulfonylmethyl)piperidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• IUPAC Traditional name: 4-[3-(methanesulfonylmethyl)piperidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• Synonyms: 4-{3-[(methylsulfonyl)methyl]piperidin-1-yl}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7027118
• LogD (pH = 7.4): 1.7089897
• Log P: 1.7090704
• Molar Refractivity: 102.3294 cm^3
• Polarizability: 39.169 Å^3
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.15
• LOG S: -4.01
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 3