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

• ChemBase ID: 702530
• Molecular Formular: C16H20ClN7S
• Molecular Mass: 377.8949
• Monoisotopic Mass: 377.11894236
• SMILES: c1(nc2c(s1)cc(cc2)Cl)N1CCC(CC1)NCCc1nc([nH]n1)N
• Canonical SMILES: Clc1ccc2c(c1)sc(n2)N1CCC(CC1)NCCc1n[nH]c(n1)N
• InChI: InChI=1S/C16H20ClN7S/c17-10-1-2-12-13(9-10)25-16(20-12)24-7-4-11(5-8-24)19-6-3-14-21-15(18)23-22-14/h1-2,9,11,19H,3-8H2,(H3,18,21,22,23)
• InChIKey: JTUSAFFHBVSFRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.461845
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.20777583
• LogD (pH = 7.4): 0.94079506
• Log P: 2.8228507
• Molar Refractivity: 101.8497 cm^3
• Polarizability: 38.90174 Å^3
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.49
• LOG S: -2.22
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 5