6-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}piperazin-2-one

• ChemBase ID: 331724
• Molecular Formular: C17H23N3O2S
• Molecular Mass: 333.44842
• Monoisotopic Mass: 333.15109799
• SMILES: C1(C(=O)N2CCC(Sc3c(C)cccc3)CC2)NC(=O)CNC1
• Canonical SMILES: O=C1CNCC(N1)C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C17H23N3O2S/c1-12-4-2-3-5-15(12)23-13-6-8-20(9-7-13)17(22)14-10-18-11-16(21)19-14/h2-5,13-14,18H,6-11H2,1H3,(H,19,21)
• InChIKey: YHDRUBCZDPVUJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}piperazin-2-one
• IUPAC Traditional name: 6-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}piperazin-2-one
• Synonyms: 6-({4-[(2-methylphenyl)thio]-1-piperidinyl}carbonyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.925975
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2925534
• LogD (pH = 7.4): 0.56818664
• Log P: 0.60462755
• Molar Refractivity: 92.3929 cm^3
• Polarizability: 36.041824 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.75
• LOG S: -2.27
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3