4-[(3-methylphenyl)sulfanyl]-1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperidine

• ChemBase ID: 727483
• Molecular Formular: C19H25N5OS
• Molecular Mass: 371.4997
• Monoisotopic Mass: 371.17798145
• SMILES: c12C(C(=O)N3CCC(Sc4cc(ccc4)C)CC3)CCCCn1nnn2
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C19H25N5OS/c1-14-5-4-6-16(13-14)26-15-8-11-23(12-9-15)19(25)17-7-2-3-10-24-18(17)20-21-22-24/h4-6,13,15,17H,2-3,7-12H2,1H3
• InChIKey: UAGPAOHLPDBTML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-methylphenyl)sulfanyl]-1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperidine
• IUPAC Traditional name: 4-[(3-methylphenyl)sulfanyl]-1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperidine
• Synonyms: 9-({4-[(3-methylphenyl)thio]piperidin-1-yl}carbonyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7109702
• LogD (pH = 7.4): 2.7109702
• Log P: 2.7109702
• Molar Refractivity: 117.3994 cm^3
• Polarizability: 39.729748 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.44
• LOG S: -3.99
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3