2-{4-[(5-methylthiophen-2-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 422353
• Molecular Formular: C20H35N3OS
• Molecular Mass: 365.5764
• Monoisotopic Mass: 365.25008376
• SMILES: N1(C(CN(Cc2sc(cc2)C)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccc(s1)C
• InChI: InChI=1S/C20H35N3OS/c1-16(2)22-9-6-18(7-10-22)23-12-11-21(14-19(23)8-13-24)15-20-5-4-17(3)25-20/h4-5,16,18-19,24H,6-15H2,1-3H3
• InChIKey: GWSQOJLOHIMNHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(5-methylthiophen-2-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-[1-(1-isopropylpiperidin-4-yl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-{1-(1-isopropyl-4-piperidinyl)-4-[(5-methyl-2-thienyl)methyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5536292
• LogD (pH = 7.4): -0.51339763
• Log P: 2.5503182
• Molar Refractivity: 108.0434 cm^3
• Polarizability: 42.106007 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: 3.04
• LOG S: -1.0
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 5