(3R,4R)-4-(azepan-1-yl)-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-ol

• ChemBase ID: 457197
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: [C@@H]1([C@@H](CN(CC1)Cc1ccc(Oc2ncccn2)cc1)O)N1CCCCCC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C22H30N4O2/c27-21-17-25(15-10-20(21)26-13-3-1-2-4-14-26)16-18-6-8-19(9-7-18)28-22-23-11-5-12-24-22/h5-9,11-12,20-21,27H,1-4,10,13-17H2/t20-,21-/m1/s1
• InChIKey: XZCBBAWHCGOFCK-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(azepan-1-yl)-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(azepan-1-yl)-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(1-azepanyl)-1-[4-(2-pyrimidinyloxy)benzyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224464
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.534138
• LogD (pH = 7.4): -0.059758514
• Log P: 2.8016517
• Molar Refractivity: 110.743 cm^3
• Polarizability: 43.185173 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.97
• LOG S: -2.08
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 5