N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(pyridin-4-yl)propanamide

• ChemBase ID: 332100
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)CCc2ccncc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)c1nc2c(s1)cccc2)CCc1ccncc1
• InChI: InChI=1S/C20H22N4OS/c25-19(8-7-15-9-11-21-12-10-15)22-16-4-3-13-24(14-16)20-23-17-5-1-2-6-18(17)26-20/h1-2,5-6,9-12,16H,3-4,7-8,13-14H2,(H,22,25)
• InChIKey: QWYOUQWEYMLFPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(pyridin-4-yl)propanamide
• IUPAC Traditional name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(pyridin-4-yl)propanamide
• Synonyms: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-3-(4-pyridinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.315394
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3374047
• LogD (pH = 7.4): 3.4526823
• Log P: 3.454429
• Molar Refractivity: 102.8014 cm^3
• Polarizability: 40.655167 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.11
• LOG S: -5.27
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5