3-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-ol

• ChemBase ID: 521250
• Molecular Formular: C15H27N3O
• Molecular Mass: 265.39438
• Monoisotopic Mass: 265.2154125
• SMILES: c1(n(ccn1)CCCC)C1CCN(CC1)CCCO
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)CCCO
• InChI: InChI=1S/C15H27N3O/c1-2-3-9-18-12-7-16-15(18)14-5-10-17(11-6-14)8-4-13-19/h7,12,14,19H,2-6,8-11,13H2,1H3
• InChIKey: TXPZAWDHDWIPHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-ol
• IUPAC Traditional name: 3-[4-(1-butylimidazol-2-yl)piperidin-1-yl]propan-1-ol
• Synonyms: 3-[4-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.933373
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3393247
• LogD (pH = 7.4): -0.123615175
• Log P: 1.3818991
• Molar Refractivity: 79.1078 cm^3
• Polarizability: 30.498222 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.19
• LOG S: -1.14
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 7