1-{[4-(1H-imidazol-1-yl)phenyl]methyl}-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

• ChemBase ID: 517712
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: n1(cncc1)c1ccc(CN2CC(CN3CCCCC3)(CC2)O)cc1
• Canonical SMILES: OC1(CCN(C1)Cc1ccc(cc1)n1cncc1)CN1CCCCC1
• InChI: InChI=1S/C20H28N4O/c25-20(15-22-10-2-1-3-11-22)8-12-23(16-20)14-18-4-6-19(7-5-18)24-13-9-21-17-24/h4-7,9,13,17,25H,1-3,8,10-12,14-16H2
• InChIKey: OLBYPYCLRLYWOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(1H-imidazol-1-yl)phenyl]methyl}-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-{[4-(imidazol-1-yl)phenyl]methyl}-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• Synonyms: 1-[4-(1H-imidazol-1-yl)benzyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.001991
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.978879
• LogD (pH = 7.4): -1.0431007
• Log P: 1.7286863
• Molar Refractivity: 111.4587 cm^3
• Polarizability: 39.90326 Å^3
• Polar Surface Area: 44.53 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: 2.2
• LOG S: -2.55
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 5