15-methyl-12-(piperidine-1-carbonyl)-9-(pyridin-3-yl)-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaen-13-one

• ChemBase ID: 662906
• Molecular Formular: C25H25N3O2S
• Molecular Mass: 431.5499
• Monoisotopic Mass: 431.16674806
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2cnccc2)cccc1)C(=O)N1CCCCC1
• Canonical SMILES: Cc1cc(=O)c(c2n1c1ccccc1SC(C2)c1cccnc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C25H25N3O2S/c1-17-14-21(29)24(25(30)27-12-5-2-6-13-27)20-15-23(18-8-7-11-26-16-18)31-22-10-4-3-9-19(22)28(17)20/h3-4,7-11,14,16,23H,2,5-6,12-13,15H2,1H3
• InChIKey: LCUOHICZZSSPFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-methyl-12-(piperidine-1-carbonyl)-9-(pyridin-3-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaen-13-one
• IUPAC Traditional name: 15-methyl-12-(piperidine-1-carbonyl)-9-(pyridin-3-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaen-13-one
• Synonyms: 11-methyl-8-(1-piperidinylcarbonyl)-6-(3-pyridinyl)-6,7-dihydro-9H-pyrido[2,1-d][1,5]benzothiazepin-9-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3259408
• LogD (pH = 7.4): 3.3985753
• Log P: 3.3996065
• Molar Refractivity: 128.0107 cm^3
• Polarizability: 47.594696 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.49
• LOG S: -4.75
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 2