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

• ChemBase ID: 866231
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(CO)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCC(NC(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2)(CO)CO
• InChI: InChI=1S/C20H29N3O4/c1-2-20(12-24,13-25)22-18(26)11-17-19(27)21-7-8-23(17)16-9-14-5-3-4-6-15(14)10-16/h3-6,16-17,24-25H,2,7-13H2,1H3,(H,21,27)(H,22,26)
• InChIKey: XFBUVQZENDBHBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.194404
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.6653711
• LogD (pH = 7.4): -0.29558972
• Log P: -0.14750093
• Molar Refractivity: 101.8352 cm^3
• Polarizability: 39.703632 Å^3
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.23
• LOG S: -3.44
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 7