2-{4-[(5-cyclopentylthiophen-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 471389
• Molecular Formular: C22H37N3OS
• Molecular Mass: 391.61368
• Monoisotopic Mass: 391.26573382
• SMILES: N1(C(CN(Cc2sc(cc2)C2CCCC2)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C22H37N3OS/c1-23-11-8-19(9-12-23)25-14-13-24(16-20(25)10-15-26)17-21-6-7-22(27-21)18-4-2-3-5-18/h6-7,18-20,26H,2-5,8-17H2,1H3
• InChIKey: XIJFFEJSVYMXAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(5-cyclopentylthiophen-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(5-cyclopentylthiophen-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethanol
• Synonyms: 2-[4-[(5-cyclopentyl-2-thienyl)methyl]-1-(1-methyl-4-piperidinyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.812448
• LogD (pH = 7.4): 0.4885422
• Log P: 2.9339345
• Molar Refractivity: 115.2714 cm^3
• Polarizability: 45.06087 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.76
• LOG S: -1.7
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 6