1-{1-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]piperidin-4-yl}-2-phenylethan-1-ol

• ChemBase ID: 330211
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: N1(c2ncc(Cn3cncc3)cc2)CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)c1ccc(cn1)Cn1cncc1)Cc1ccccc1
• InChI: InChI=1S/C22H26N4O/c27-21(14-18-4-2-1-3-5-18)20-8-11-26(12-9-20)22-7-6-19(15-24-22)16-25-13-10-23-17-25/h1-7,10,13,15,17,20-21,27H,8-9,11-12,14,16H2
• InChIKey: OAVSYGPNBYUBEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]piperidin-4-yl}-2-phenylethan-1-ol
• IUPAC Traditional name: 1-{1-[5-(imidazol-1-ylmethyl)pyridin-2-yl]piperidin-4-yl}-2-phenylethanol
• Synonyms: 1-{1-[5-(1H-imidazol-1-ylmethyl)-2-pyridinyl]-4-piperidinyl}-2-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8344755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7160767
• LogD (pH = 7.4): 3.029798
• Log P: 3.1393156
• Molar Refractivity: 108.6874 cm^3
• Polarizability: 41.03991 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.9
• LOG S: -3.46
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 6