4-(piperidin-4-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

• ChemBase ID: 497676
• Molecular Formular: C16H21N3OS
• Molecular Mass: 303.42244
• Monoisotopic Mass: 303.14053331
• SMILES: c12c(ncn(c1=O)C1CCNCC1)sc1c2CCCCC1
• Canonical SMILES: O=c1n(cnc2c1c1CCCCCc1s2)C1CCNCC1
• InChI: InChI=1S/C16H21N3OS/c20-16-14-12-4-2-1-3-5-13(12)21-15(14)18-10-19(16)11-6-8-17-9-7-11/h10-11,17H,1-9H2
• InChIKey: PYJTVUNZXQNHQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-4-yl)-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-(piperidin-4-yl)-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• Synonyms: 3-piperidin-4-yl-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6528996
• LogD (pH = 7.4): 0.033602517
• Log P: 2.5678763
• Molar Refractivity: 86.2395 cm^3
• Polarizability: 31.992954 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.05
• LOG S: -3.17
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 1