(1-{2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]ethyl}piperidin-2-yl)methanol

• ChemBase ID: 732047
• Molecular Formular: C16H23N3OS
• Molecular Mass: 305.43832
• Monoisotopic Mass: 305.15618337
• SMILES: c1(c2c(ccs2)C)n(ccn1)CCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCn1ccnc1c1sccc1C
• InChI: InChI=1S/C16H23N3OS/c1-13-5-11-21-15(13)16-17-6-8-19(16)10-9-18-7-3-2-4-14(18)12-20/h5-6,8,11,14,20H,2-4,7,9-10,12H2,1H3
• InChIKey: VPQGAUDZQZQZRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]ethyl}piperidin-2-yl)methanol
• IUPAC Traditional name: (1-{2-[2-(3-methylthiophen-2-yl)imidazol-1-yl]ethyl}piperidin-2-yl)methanol
• Synonyms: (1-{2-[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]ethyl}piperidin-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112625
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6044353
• LogD (pH = 7.4): 1.1873258
• Log P: 2.6324673
• Molar Refractivity: 97.0658 cm^3
• Polarizability: 33.897694 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.67
• LOG S: -2.7
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5