2-{[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino}pyridine-3-carbonitrile

• ChemBase ID: 517313
• Molecular Formular: C18H17N5S
• Molecular Mass: 335.42608
• Monoisotopic Mass: 335.12046657
• SMILES: c1(nc2c(s1)cccc2)N1CC(Nc2c(C#N)cccn2)CCC1
• Canonical SMILES: N#Cc1cccnc1NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H17N5S/c19-11-13-5-3-9-20-17(13)21-14-6-4-10-23(12-14)18-22-15-7-1-2-8-16(15)24-18/h1-3,5,7-9,14H,4,6,10,12H2,(H,20,21)
• InChIKey: XEMXVDPHECALCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino}pyridine-3-carbonitrile
• IUPAC Traditional name: 2-{[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino}pyridine-3-carbonitrile
• Synonyms: 2-{[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]amino}nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.100365
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8769667
• LogD (pH = 7.4): 3.8786886
• Log P: 3.8787105
• Molar Refractivity: 96.4028 cm^3
• Polarizability: 36.89711 Å^3
• Polar Surface Area: 64.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.23
• LOG S: -4.67
• Polar Surface Area: 64.84 Å^2
• Rotatable Bonds: 3