2-{[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino}-N-ethylpyridine-4-carboxamide

• ChemBase ID: 537077
• Molecular Formular: C20H23N5OS
• Molecular Mass: 381.49452
• Monoisotopic Mass: 381.16233138
• SMILES: c1(nc2c(s1)cccc2)N1CC(Nc2nccc(C(=O)NCC)c2)CCC1
• Canonical SMILES: CCNC(=O)c1ccnc(c1)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H23N5OS/c1-2-21-19(26)14-9-10-22-18(12-14)23-15-6-5-11-25(13-15)20-24-16-7-3-4-8-17(16)27-20/h3-4,7-10,12,15H,2,5-6,11,13H2,1H3,(H,21,26)(H,22,23)
• InChIKey: KHWUSCJYTBWIJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.334584
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3703728
• LogD (pH = 7.4): 3.4525762
• Log P: 3.4537387
• Molar Refractivity: 109.4049 cm^3
• Polarizability: 41.578197 Å^3
• Polar Surface Area: 70.15 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: 2.87
• LOG S: -4.43
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5