2-{1-[(3-methoxyphenyl)methyl]-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 818847
• Molecular Formular: C22H31N3O2S
• Molecular Mass: 401.56544
• Monoisotopic Mass: 401.21369825
• SMILES: n1c(sc2c1CCCC2)CN1CC(N(Cc2cc(OC)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C22H31N3O2S/c1-27-19-6-4-5-17(13-19)14-25-11-10-24(15-18(25)9-12-26)16-22-23-20-7-2-3-8-21(20)28-22/h4-6,13,18,26H,2-3,7-12,14-16H2,1H3
• InChIKey: WLFQCGLWZRPYAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-methoxyphenyl)methyl]-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(3-methoxyphenyl)methyl]-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-2-yl}ethanol
• Synonyms: 2-[1-(3-methoxybenzyl)-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.95654356
• LogD (pH = 7.4): 2.5943615
• Log P: 2.9487576
• Molar Refractivity: 114.0864 cm^3
• Polarizability: 44.3593 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.61
• LOG S: -2.53
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 6