N-(4-{[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl}phenyl)acetamide

• ChemBase ID: 669839
• Molecular Formular: C20H27N3O2S
• Molecular Mass: 373.51228
• Monoisotopic Mass: 373.18239812
• SMILES: N1(C(CN(Cc2ccc(NC(=O)C)cc2)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C20H27N3O2S/c1-16(25)21-19-4-2-17(3-5-19)12-22-8-9-23(20(14-22)6-10-24)13-18-7-11-26-15-18/h2-5,7,11,15,20,24H,6,8-10,12-14H2,1H3,(H,21,25)
• InChIKey: CFRSJANZZZLSND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl}phenyl)acetamide
• Synonyms: N-(4-{[3-(2-hydroxyethyl)-4-(3-thienylmethyl)-1-piperazinyl]methyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.343455
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.68614477
• LogD (pH = 7.4): 1.0884347
• Log P: 1.9340124
• Molar Refractivity: 108.0601 cm^3
• Polarizability: 41.119946 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.44
• LOG S: -1.59
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 7