2-{4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 742914
• Molecular Formular: C17H20F2N4O2S
• Molecular Mass: 382.4281064
• Monoisotopic Mass: 382.12750334
• SMILES: c1(nc(cs1)C(=O)N)N1CC(N(Cc2cc(c(cc2)F)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)c1scc(n1)C(=O)N
• InChI: InChI=1S/C17H20F2N4O2S/c18-13-2-1-11(7-14(13)19)8-22-4-5-23(9-12(22)3-6-24)17-21-15(10-26-17)16(20)25/h1-2,7,10,12,24H,3-6,8-9H2,(H2,20,25)
• InChIKey: MMBCDEMONSJIMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-{4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-1,3-thiazole-4-carboxamide
• Synonyms: 2-[4-(3,4-difluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.205538
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1842104
• LogD (pH = 7.4): 1.9219395
• Log P: 1.9474444
• Molar Refractivity: 95.7981 cm^3
• Polarizability: 35.496563 Å^3
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.25
• LOG S: -3.08
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 6