4-[4-({[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino}methyl)phenyl]but-3-yn-1-ol

• ChemBase ID: 577286
• Molecular Formular: C23H25N3OS
• Molecular Mass: 391.5291
• Monoisotopic Mass: 391.17183344
• SMILES: c1(nc2c(s1)cccc2)N1CC(NCc2ccc(C#CCCO)cc2)CCC1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CNC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C23H25N3OS/c27-15-4-3-6-18-10-12-19(13-11-18)16-24-20-7-5-14-26(17-20)23-25-21-8-1-2-9-22(21)28-23/h1-2,8-13,20,24,27H,4-5,7,14-17H2
• InChIKey: CFVIQXSBNAXQNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-({[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino}methyl)phenyl]but-3-yn-1-ol
• IUPAC Traditional name: 4-[4-({[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino}methyl)phenyl]but-3-yn-1-ol
• Synonyms: 4-[4-({[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]amino}methyl)phenyl]-3-butyn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.596411
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5919527
• LogD (pH = 7.4): 2.8477826
• Log P: 4.7265553
• Molar Refractivity: 112.7816 cm^3
• Polarizability: 45.08832 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.2
• LOG S: -5.8
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 7