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

• ChemBase ID: 834848
• Molecular Formular: C18H22ClN5S
• Molecular Mass: 375.91878
• Monoisotopic Mass: 375.12844441
• SMILES: c1(nc2c(s1)cc(cc2)Cl)N1CCC(CC1)NCCCc1ncc[nH]1
• Canonical SMILES: Clc1ccc2c(c1)sc(n2)N1CCC(CC1)NCCCc1ncc[nH]1
• InChI: InChI=1S/C18H22ClN5S/c19-13-3-4-15-16(12-13)25-18(23-15)24-10-5-14(6-11-24)20-7-1-2-17-21-8-9-22-17/h3-4,8-9,12,14,20H,1-2,5-7,10-11H2,(H,21,22)
• InChIKey: TXUPQDAPGANWEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.758477
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8440792
• LogD (pH = 7.4): 0.4781462
• Log P: 3.358412
• Molar Refractivity: 102.3406 cm^3
• Polarizability: 40.47615 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.33
• LOG S: -2.92
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 6