3-{4-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]piperazin-1-yl}phenol

• ChemBase ID: 671134
• Molecular Formular: C16H23N3O
• Molecular Mass: 273.37332
• Monoisotopic Mass: 273.18411237
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCN(c2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)N1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C16H23N3O/c20-13-3-1-2-12(8-13)19-6-4-18(5-7-19)11-16-14-9-17-10-15(14)16/h1-3,8,14-17,20H,4-7,9-11H2/t14-,15+,16+
• InChIKey: WFZRKCIPBWXORZ-ZSHCYNCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]piperazin-1-yl}phenol
• IUPAC Traditional name: 3-{4-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]piperazin-1-yl}phenol
• Synonyms: 3-{4-[(1R*,5S*,6r*)-3-azabicyclo[3.1.0]hex-6-ylmethyl]piperazin-1-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.797161
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.2220125
• LogD (pH = 7.4): -3.3024402
• Log P: -0.11560192
• Molar Refractivity: 81.431 cm^3
• Polarizability: 31.358501 Å^3
• Polar Surface Area: 38.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.8
• LOG S: -0.87
• Polar Surface Area: 38.74 Å^2
• Rotatable Bonds: 3