2-{1-[(3-methoxyphenyl)methyl]-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase ID: 556054
• Molecular Formular: C22H32N4O2S
• Molecular Mass: 416.58008
• Monoisotopic Mass: 416.22459728
• SMILES: c1(ncc(s1)CN1CC(N(Cc2cc(OC)ccc2)CC1)CCO)N1CCCC1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C22H32N4O2S/c1-28-20-6-4-5-18(13-20)15-26-11-10-24(16-19(26)7-12-27)17-21-14-23-22(29-21)25-8-2-3-9-25/h4-6,13-14,19,27H,2-3,7-12,15-17H2,1H3
• InChIKey: INLZHTQEIQQWAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-methoxyphenyl)methyl]-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(3-methoxyphenyl)methyl]-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazin-2-yl}ethanol
• Synonyms: 2-(1-(3-methoxybenzyl)-4-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-2-piperazinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5692485
• LogD (pH = 7.4): 2.2738805
• Log P: 2.7475123
• Molar Refractivity: 118.9899 cm^3
• Polarizability: 45.657146 Å^3
• Polar Surface Area: 52.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.43
• LOG S: -2.34
• Polar Surface Area: 52.07 Å^2
• Rotatable Bonds: 7