{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol

• ChemBase ID: 564635
• Molecular Formular: C16H23N3OS
• Molecular Mass: 305.43832
• Monoisotopic Mass: 305.15618337
• SMILES: c1(n(ccn1)CC)CN1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C16H23N3OS/c1-2-19-10-7-17-15(19)12-18-8-5-13(6-9-18)16(20)14-4-3-11-21-14/h3-4,7,10-11,13,16,20H,2,5-6,8-9,12H2,1H3
• InChIKey: FLJCDHDCSOJXEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol
• IUPAC Traditional name: {1-[(1-ethylimidazol-2-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol
• Synonyms: {1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}(2-thienyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.816769
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.654784
• LogD (pH = 7.4): 1.8176394
• Log P: 1.9256049
• Molar Refractivity: 86.2428 cm^3
• Polarizability: 33.29444 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: 1.37
• LOG S: -1.59
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5