3-benzyl-4-(3,5-dimethyl-1H-indole-2-carbonyl)piperazin-2-one

• ChemBase ID: 558320
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(C(=O)N2C(C(=O)NCC2)Cc2ccccc2)[nH]c2c(c1C)cc(cc2)C
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)C(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C22H23N3O2/c1-14-8-9-18-17(12-14)15(2)20(24-18)22(27)25-11-10-23-21(26)19(25)13-16-6-4-3-5-7-16/h3-9,12,19,24H,10-11,13H2,1-2H3,(H,23,26)
• InChIKey: JCNWMNXFHINVMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-(3,5-dimethyl-1H-indole-2-carbonyl)piperazin-2-one
• IUPAC Traditional name: 3-benzyl-4-(3,5-dimethyl-1H-indole-2-carbonyl)piperazin-2-one
• Synonyms: 3-benzyl-4-[(3,5-dimethyl-1H-indol-2-yl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.601753
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2651265
• LogD (pH = 7.4): 3.2651262
• Log P: 3.2651265
• Molar Refractivity: 105.9236 cm^3
• Polarizability: 41.190544 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.98
• LOG S: -2.67
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 3