N-(cyclopropylmethyl)-2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-propylacetamide

• ChemBase ID: 478277
• Molecular Formular: C20H27F2N3O2
• Molecular Mass: 379.4440864
• Monoisotopic Mass: 379.20713356
• SMILES: C(C1N(Cc2cc(c(cc2)F)F)CCNC1=O)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)CC1CC1
• InChI: InChI=1S/C20H27F2N3O2/c1-2-8-25(12-14-3-4-14)19(26)11-18-20(27)23-7-9-24(18)13-15-5-6-16(21)17(22)10-15/h5-6,10,14,18H,2-4,7-9,11-13H2,1H3,(H,23,27)
• InChIKey: KBFIDLWLOVHJFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-propylacetamide
• IUPAC Traditional name: N-(cyclopropylmethyl)-2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-propylacetamide
• Synonyms: N-(cyclopropylmethyl)-2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-propylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.006419
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9634149
• LogD (pH = 7.4): 2.1475656
• Log P: 2.1505077
• Molar Refractivity: 99.2275 cm^3
• Polarizability: 37.977253 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.53
• LOG S: -2.34
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6