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

• ChemBase ID: 545612
• Molecular Formular: C17H25N3OS
• Molecular Mass: 319.4649
• Monoisotopic Mass: 319.17183344
• SMILES: c1(nc2c(s1)cccc2)N1CC(NCC(CO)(C)C)CCC1
• Canonical SMILES: OCC(CNC1CCCN(C1)c1nc2c(s1)cccc2)(C)C
• InChI: InChI=1S/C17H25N3OS/c1-17(2,12-21)11-18-13-6-5-9-20(10-13)16-19-14-7-3-4-8-15(14)22-16/h3-4,7-8,13,18,21H,5-6,9-12H2,1-2H3
• InChIKey: CPTDJTWCZMKHLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino}-2,2-dimethylpropan-1-ol
• IUPAC Traditional name: 3-{[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino}-2,2-dimethylpropan-1-ol
• Synonyms: 3-{[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]amino}-2,2-dimethyl-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.088726
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.18464497
• LogD (pH = 7.4): 1.3265504
• Log P: 3.3484597
• Molar Refractivity: 90.8832 cm^3
• Polarizability: 36.58688 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.57
• LOG S: -3.56
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 5