3-[5-({[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino}methyl)thiophen-3-yl]prop-2-yn-1-ol

• ChemBase ID: 429801
• Molecular Formular: C20H21N3OS2
• Molecular Mass: 383.53024
• Monoisotopic Mass: 383.11260431
• SMILES: c1(nc2c(s1)cccc2)N1CC(NCc2scc(C#CCO)c2)CCC1
• Canonical SMILES: OCC#Cc1csc(c1)CNC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H21N3OS2/c24-10-4-5-15-11-17(25-14-15)12-21-16-6-3-9-23(13-16)20-22-18-7-1-2-8-19(18)26-20/h1-2,7-8,11,14,16,21,24H,3,6,9-10,12-13H2
• InChIKey: UGSLMXUYCCSZSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-({[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino}methyl)thiophen-3-yl]prop-2-yn-1-ol
• IUPAC Traditional name: 3-[5-({[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino}methyl)thiophen-3-yl]prop-2-yn-1-ol
• Synonyms: 3-[5-({[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]amino}methyl)-3-thienyl]-2-propyn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.091501
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.355777
• LogD (pH = 7.4): 2.8863444
• Log P: 4.3507752
• Molar Refractivity: 104.9165 cm^3
• Polarizability: 41.871166 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.32
• LOG S: -5.35
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 6