2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-(2-propoxyethyl)acetamide

• ChemBase ID: 744372
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOCCC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCCOCCNC(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H29N3O3/c1-2-10-26-11-8-21-19(24)14-18-20(25)22-7-9-23(18)17-12-15-5-3-4-6-16(15)13-17/h3-6,17-18H,2,7-14H2,1H3,(H,21,24)(H,22,25)
• InChIKey: RANBVYAVLZAMEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-(2-propoxyethyl)acetamide
• IUPAC Traditional name: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-(2-propoxyethyl)acetamide
• Synonyms: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-(2-propoxyethyl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.28
• LOG S: -2.91
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -0.47775862
• LogD (pH = 7.4): 0.99841756
• Log P: 1.2021918
• Molar Refractivity: 100.7343 cm^3
• Polarizability: 39.136818 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.187582
• H Acceptors: 4
• H Donor: 2