2-[1-(3-methylbutyl)-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase ID: 548695
• Molecular Formular: C21H37N3OS
• Molecular Mass: 379.60298
• Monoisotopic Mass: 379.26573382
• SMILES: c1(cc(sc1)CN1CC(N(CC1)CCC(C)C)CCO)CN1CCCC1
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C21H37N3OS/c1-18(2)5-9-24-11-10-23(15-20(24)6-12-25)16-21-13-19(17-26-21)14-22-7-3-4-8-22/h13,17-18,20,25H,3-12,14-16H2,1-2H3
• InChIKey: ASMXYKTYYJWGPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-methylbutyl)-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(3-methylbutyl)-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl]ethanol
• Synonyms: 2-(1-(3-methylbutyl)-4-{[4-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-2-piperazinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0434606
• LogD (pH = 7.4): 0.31339794
• Log P: 3.0623808
• Molar Refractivity: 112.8745 cm^3
• Polarizability: 44.027218 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: 4.19
• LOG S: -1.4
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 8