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

• ChemBase ID: 337237
• Molecular Formular: C17H21ClN6S
• Molecular Mass: 376.90684
• Monoisotopic Mass: 376.12369338
• SMILES: c1(nc2c(s1)cc(cc2)Cl)N1CCC(NC(Cn2ncnc2)C)CC1
• Canonical SMILES: CC(Cn1cncn1)NC1CCN(CC1)c1nc2c(s1)cc(cc2)Cl
• InChI: InChI=1S/C17H21ClN6S/c1-12(9-24-11-19-10-20-24)21-14-4-6-23(7-5-14)17-22-15-3-2-13(18)8-16(15)25-17/h2-3,8,10-12,14,21H,4-7,9H2,1H3
• InChIKey: SEPZEBKGSIGZHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.09520397
• LogD (pH = 7.4): 0.74486625
• Log P: 3.1132047
• Molar Refractivity: 112.5771 cm^3
• Polarizability: 39.594482 Å^3
• Polar Surface Area: 58.87 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: 1.97
• LOG S: -2.62
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5