N-(cyclopropylmethyl)-2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-propylacetamide

• ChemBase ID: 435989
• Molecular Formular: C20H27F2N3O2
• Molecular Mass: 379.4440864
• Monoisotopic Mass: 379.20713356
• SMILES: C(C1N(Cc2c(c(F)ccc2)F)CCNC1=O)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1F)F)CC1CC1
• InChI: InChI=1S/C20H27F2N3O2/c1-2-9-25(12-14-6-7-14)18(26)11-17-20(27)23-8-10-24(17)13-15-4-3-5-16(21)19(15)22/h3-5,14,17H,2,6-13H2,1H3,(H,23,27)
• InChIKey: HNLUIGPPFZSYPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-propylacetamide
• IUPAC Traditional name: N-(cyclopropylmethyl)-2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-propylacetamide
• Synonyms: N-(cyclopropylmethyl)-2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-propylacetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 1
• Log P: 1.22
• LOG S: -3.01
• Polar Surface Area: 52.65 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.006706
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.017721
• LogD (pH = 7.4): 2.1485512
• Log P: 2.1505077
• Molar Refractivity: 99.2275 cm^3
• Polarizability: 37.97711 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8