2-[3-({[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino}methyl)phenoxy]ethan-1-ol

• ChemBase ID: 856588
• Molecular Formular: C21H25N3O2S
• Molecular Mass: 383.5071
• Monoisotopic Mass: 383.16674806
• SMILES: c1(nc2c(s1)cccc2)N1CC(NCc2cc(OCCO)ccc2)CCC1
• Canonical SMILES: OCCOc1cccc(c1)CNC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H25N3O2S/c25-11-12-26-18-7-3-5-16(13-18)14-22-17-6-4-10-24(15-17)21-23-19-8-1-2-9-20(19)27-21/h1-3,5,7-9,13,17,22,25H,4,6,10-12,14-15H2
• InChIKey: QHXRYVLTQSSXNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino}methyl)phenoxy]ethan-1-ol
• IUPAC Traditional name: 2-[3-({[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino}methyl)phenoxy]ethanol
• Synonyms: 2-[3-({[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]amino}methyl)phenoxy]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102174
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7702392
• LogD (pH = 7.4): 2.0893247
• Log P: 3.8836267
• Molar Refractivity: 108.3343 cm^3
• Polarizability: 43.169777 Å^3
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.91
• LOG S: -4.51
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 7