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

• ChemBase ID: 390175
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)CCc2nccnc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)c1nc2c(s1)cccc2)CCc1cnccn1
• InChI: InChI=1S/C19H21N5OS/c25-18(8-7-14-12-20-9-10-21-14)22-15-4-3-11-24(13-15)19-23-16-5-1-2-6-17(16)26-19/h1-2,5-6,9-10,12,15H,3-4,7-8,11,13H2,(H,22,25)
• InChIKey: OBWSQXBUFNRKER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.068786
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1102095
• LogD (pH = 7.4): 2.1106668
• Log P: 2.1106725
• Molar Refractivity: 100.2207 cm^3
• Polarizability: 39.760094 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.15
• LOG S: -4.81
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5