4-(1H-imidazol-1-ylmethyl)-1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperidin-4-ol

• ChemBase ID: 563632
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: s1c(ccc1CN1CCC(Cn2cncc2)(CC1)O)C1OCCC1
• Canonical SMILES: OC1(CCN(CC1)Cc1ccc(s1)C1CCCO1)Cn1cncc1
• InChI: InChI=1S/C18H25N3O2S/c22-18(13-21-10-7-19-14-21)5-8-20(9-6-18)12-15-3-4-17(24-15)16-2-1-11-23-16/h3-4,7,10,14,16,22H,1-2,5-6,8-9,11-13H2
• InChIKey: AADXLYNYNVTUOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-ylmethyl)-1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperidin-4-ol
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)-1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperidin-4-ol
• Synonyms: 4-(1H-imidazol-1-ylmethyl)-1-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.253276
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6027303
• LogD (pH = 7.4): 0.50563586
• Log P: 1.4500599
• Molar Refractivity: 95.6074 cm^3
• Polarizability: 36.955 Å^3
• Polar Surface Area: 50.52 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: 0.41
• LOG S: -1.08
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5