3-(propan-2-yl)-4-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]piperazin-2-one

• ChemBase ID: 463826
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1C(C(=O)NCC1)C(C)C
• Canonical SMILES: CC(C1C(=O)NCCN1C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C)C
• InChI: InChI=1S/C20H27N3O2/c1-11(2)19-20(25)21-8-9-23(19)16(24)10-15-14(5)22-18-13(4)7-6-12(3)17(15)18/h6-7,11,19,22H,8-10H2,1-5H3,(H,21,25)
• InChIKey: ONHCBDFFKUFURQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-4-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]piperazin-2-one
• IUPAC Traditional name: 3-isopropyl-4-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]piperazin-2-one
• Synonyms: 3-isopropyl-4-[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.366328
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.756021
• LogD (pH = 7.4): 2.756021
• Log P: 2.756021
• Molar Refractivity: 99.6238 cm^3
• Polarizability: 39.08375 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: 2.05
• LOG S: -3.44
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 3