1-(4-{[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase ID: 757000
• Molecular Formular: C22H30N2O2S
• Molecular Mass: 386.5508
• Monoisotopic Mass: 386.20279921
• SMILES: c1(scc(c1)CN1CC(N(CC1)CCCc1ccccc1)CCO)C(=O)C
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C22H30N2O2S/c1-18(26)22-14-20(17-27-22)15-23-11-12-24(21(16-23)9-13-25)10-5-8-19-6-3-2-4-7-19/h2-4,6-7,14,17,21,25H,5,8-13,15-16H2,1H3
• InChIKey: MZSMYRRXQWNXRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl}thiophen-2-yl)ethanone
• Synonyms: 1-(4-{[3-(2-hydroxyethyl)-4-(3-phenylpropyl)-1-piperazinyl]methyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.873088
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.75991285
• LogD (pH = 7.4): 2.508082
• Log P: 3.119619
• Molar Refractivity: 112.74 cm^3
• Polarizability: 43.605907 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.69
• LOG S: -2.65
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 9