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

• ChemBase ID: 336767
• Molecular Formular: C23H25N5S
• Molecular Mass: 403.5431
• Monoisotopic Mass: 403.18306683
• SMILES: c1(nc2c(s1)cccc2)N1CC(NCc2c(Cn3nccc3)cccc2)CCC1
• Canonical SMILES: c1cnn(c1)Cc1ccccc1CNC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C23H25N5S/c1-2-8-19(16-28-14-6-12-25-28)18(7-1)15-24-20-9-5-13-27(17-20)23-26-21-10-3-4-11-22(21)29-23/h1-4,6-8,10-12,14,20,24H,5,9,13,15-17H2
• InChIKey: OZLRJTCSOVSILU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7375966
• LogD (pH = 7.4): 2.9535072
• Log P: 4.8837333
• Molar Refractivity: 129.0948 cm^3
• Polarizability: 46.37242 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.7
• LOG S: -5.26
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6