1-(2-{2-[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}ethyl)piperidin-4-ol

• ChemBase ID: 696840
• Molecular Formular: C17H24ClN5OS
• Molecular Mass: 381.92336
• Monoisotopic Mass: 381.13900909
• SMILES: c1(c(nc(s1)N1CCCC1)Cl)c1n(ccn1)CCN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CCn1ccnc1c1sc(nc1Cl)N1CCCC1
• InChI: InChI=1S/C17H24ClN5OS/c18-15-14(25-17(20-15)23-6-1-2-7-23)16-19-5-10-22(16)12-11-21-8-3-13(24)4-9-21/h5,10,13,24H,1-4,6-9,11-12H2
• InChIKey: OIFHQGJERCAALC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{2-[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}ethyl)piperidin-4-ol
• IUPAC Traditional name: 1-(2-{2-[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]imidazol-1-yl}ethyl)piperidin-4-ol
• Synonyms: 1-{2-[2-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-1H-imidazol-1-yl]ethyl}piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179286
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.62750167
• LogD (pH = 7.4): 1.2109139
• Log P: 2.1177382
• Molar Refractivity: 113.056 cm^3
• Polarizability: 39.191055 Å^3
• Polar Surface Area: 57.42 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: -0.23
• LOG S: -0.78
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 5