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

• ChemBase ID: 567969
• Molecular Formular: C19H24ClN5S
• Molecular Mass: 389.94536
• Monoisotopic Mass: 389.14409447
• SMILES: c1(nc2c(s1)cc(cc2)Cl)N1CCC(CC1)NCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCNC1CCN(CC1)c1nc2c(s1)cc(cc2)Cl
• InChI: InChI=1S/C19H24ClN5S/c1-2-18-22-8-12-24(18)11-7-21-15-5-9-25(10-6-15)19-23-16-4-3-14(20)13-17(16)26-19/h3-4,8,12-13,15,21H,2,5-7,9-11H2,1H3
• InChIKey: MXGVNTFUGMEHGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2509079
• LogD (pH = 7.4): 1.2681323
• Log P: 3.884096
• Molar Refractivity: 106.9999 cm^3
• Polarizability: 42.236015 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: 3
• H Donor: 1
• Log P: 2.89
• LOG S: -3.5
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6