1-(1,3-benzothiazol-2-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-amine

• ChemBase ID: 606018
• Molecular Formular: C22H23N5S
• Molecular Mass: 389.51652
• Monoisotopic Mass: 389.16741676
• SMILES: c1(nc2c(s1)cccc2)N1CC(NCc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: C1CC(NCc2cccc(c2)n2cccn2)CN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H23N5S/c1-2-10-21-20(9-1)25-22(28-21)26-12-4-7-18(16-26)23-15-17-6-3-8-19(14-17)27-13-5-11-24-27/h1-3,5-6,8-11,13-14,18,23H,4,7,12,15-16H2
• InChIKey: HUXVOHSGRYGPSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-2-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-amine
• IUPAC Traditional name: 1-(1,3-benzothiazol-2-yl)-N-{[3-(pyrazol-1-yl)phenyl]methyl}piperidin-3-amine
• Synonyms: 1-(1,3-benzothiazol-2-yl)-N-[3-(1H-pyrazol-1-yl)benzyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6485016
• LogD (pH = 7.4): 2.7672045
• Log P: 4.8172183
• Molar Refractivity: 113.9405 cm^3
• Polarizability: 45.30403 Å^3
• Polar Surface Area: 45.98 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: 4.92
• LOG S: -6.01
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 5