N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-amine

• ChemBase ID: 462248
• Molecular Formular: C15H18ClN7S
• Molecular Mass: 363.86832
• Monoisotopic Mass: 363.10329229
• SMILES: c1(nc2c(s1)cc(cc2)Cl)N1CCC(NCc2nc([nH]n2)N)CC1
• Canonical SMILES: Clc1ccc2c(c1)sc(n2)N1CCC(CC1)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C15H18ClN7S/c16-9-1-2-11-12(7-9)24-15(19-11)23-5-3-10(4-6-23)18-8-13-20-14(17)22-21-13/h1-2,7,10,18H,3-6,8H2,(H3,17,20,21,22)
• InChIKey: SBWQCZPFWMENKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-amine
• IUPAC Traditional name: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-amine
• Synonyms: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.408738
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.0786945
• LogD (pH = 7.4): 2.5994766
• Log P: 2.6798015
• Molar Refractivity: 97.1503 cm^3
• Polarizability: 37.142006 Å^3
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.32
• LOG S: -1.97
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 4