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

• ChemBase ID: 825982
• Molecular Formular: C17H24N2O
• Molecular Mass: 272.38526
• Monoisotopic Mass: 272.1888634
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCC(c2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C17H24N2O/c20-14-3-1-2-13(8-14)12-4-6-19(7-5-12)11-17-15-9-18-10-16(15)17/h1-3,8,12,15-18,20H,4-7,9-11H2/t15-,16+,17+
• InChIKey: UAEACLWVMRKCCB-FVQHAEBGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.211251
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.0096416
• LogD (pH = 7.4): -3.6235528
• Log P: 0.5111783
• Molar Refractivity: 81.668 cm^3
• Polarizability: 31.992859 Å^3
• Polar Surface Area: 35.5 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: 1.44
• LOG S: -0.83
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3