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

• ChemBase ID: 659447
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: c1(nc2c(s1)cccc2)N1CC(Nc2c(C(=O)N)cccn2)CCC1
• Canonical SMILES: NC(=O)c1cccnc1NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H19N5OS/c19-16(24)13-6-3-9-20-17(13)21-12-5-4-10-23(11-12)18-22-14-7-1-2-8-15(14)25-18/h1-3,6-9,12H,4-5,10-11H2,(H2,19,24)(H,20,21)
• InChIKey: CXXYDCUHFXWCFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.78137
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3266404
• LogD (pH = 7.4): 3.5200791
• Log P: 3.5232546
• Molar Refractivity: 99.7596 cm^3
• Polarizability: 37.89827 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.12
• LOG S: -4.44
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4