N-[4-({[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino}methyl)phenyl]acetamide

• ChemBase ID: 857537
• Molecular Formular: C21H24N4OS
• Molecular Mass: 380.50646
• Monoisotopic Mass: 380.16708241
• SMILES: c1(nc2c(s1)cccc2)N1CC(NCc2ccc(NC(=O)C)cc2)CCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CNC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H24N4OS/c1-15(26)23-17-10-8-16(9-11-17)13-22-18-5-4-12-25(14-18)21-24-19-6-2-3-7-20(19)27-21/h2-3,6-11,18,22H,4-5,12-14H2,1H3,(H,23,26)
• InChIKey: VGLWFUUNVXDUQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355126
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.84025156
• LogD (pH = 7.4): 2.1145024
• Log P: 3.9691103
• Molar Refractivity: 110.4418 cm^3
• Polarizability: 43.074715 Å^3
• Polar Surface Area: 57.26 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: 3.88
• LOG S: -5.22
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5