N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-4-(1H-pyrazol-4-yl)butanamide

• ChemBase ID: 727763
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)CCCc2c[nH]nc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)c1nc2c(s1)cccc2)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H23N5OS/c25-18(9-3-5-14-11-20-21-12-14)22-15-6-4-10-24(13-15)19-23-16-7-1-2-8-17(16)26-19/h1-2,7-8,11-12,15H,3-6,9-10,13H2,(H,20,21)(H,22,25)
• InChIKey: RXYMZVMPMROBFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-4-(1H-pyrazol-4-yl)butanamide
• IUPAC Traditional name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-4-(1H-pyrazol-4-yl)butanamide
• Synonyms: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-4-(1H-pyrazol-4-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.280396
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4202518
• LogD (pH = 7.4): 3.4208465
• Log P: 3.420854
• Molar Refractivity: 103.2467 cm^3
• Polarizability: 40.20252 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.95
• LOG S: -3.55
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6