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

• ChemBase ID: 705603
• Molecular Formular: C21H31N3O2S
• Molecular Mass: 389.55474
• Monoisotopic Mass: 389.21369825
• SMILES: n1c(csc1CN1CC(N(Cc2cc(OC)ccc2)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C21H31N3O2S/c1-16(2)20-15-27-21(22-20)14-23-8-9-24(18(13-23)7-10-25)12-17-5-4-6-19(11-17)26-3/h4-6,11,15-16,18,25H,7-10,12-14H2,1-3H3
• InChIKey: UQALVXRZEYQBQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9581122
• LogD (pH = 7.4): 2.5578017
• Log P: 2.8650403
• Molar Refractivity: 110.8828 cm^3
• Polarizability: 43.326252 Å^3
• Polar Surface Area: 48.83 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: 3.47
• LOG S: -2.22
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 6