2-[1-(2-phenylethyl)-4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase ID: 489978
• Molecular Formular: C25H37N3OS
• Molecular Mass: 427.64578
• Monoisotopic Mass: 427.26573382
• SMILES: N1(C(CN(Cc2sc(cc2)CN2CCCCC2)CC1)CCO)CCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C25H37N3OS/c29-18-12-23-19-27(16-17-28(23)15-11-22-7-3-1-4-8-22)21-25-10-9-24(30-25)20-26-13-5-2-6-14-26/h1,3-4,7-10,23,29H,2,5-6,11-21H2
• InChIKey: VNIUHFTZAXUMOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-phenylethyl)-4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(2-phenylethyl)-4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl]ethanol
• Synonyms: 2-(1-(2-phenylethyl)-4-{[5-(1-piperidinylmethyl)-2-thienyl]methyl}-2-piperazinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7373319
• LogD (pH = 7.4): 1.6501898
• Log P: 4.041605
• Molar Refractivity: 128.205 cm^3
• Polarizability: 49.87759 Å^3
• Polar Surface Area: 29.95 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: 4.76
• LOG S: -2.11
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 9