1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase ID: 538368
• Molecular Formular: C18H23F3N2O
• Molecular Mass: 340.3832296
• Monoisotopic Mass: 340.17624803
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: OC1(CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O/c19-18(20,21)13-3-1-2-12(8-13)17(24)4-6-23(7-5-17)11-16-14-9-22-10-15(14)16/h1-3,8,14-16,22,24H,4-7,9-11H2/t14-,15+,16+
• InChIKey: PWAGBQPEDQUJSQ-ZSHCYNCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC Traditional name: 1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• Synonyms: 1-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.932427
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.952537
• LogD (pH = 7.4): -3.2703056
• Log P: 1.5157608
• Molar Refractivity: 87.1017 cm^3
• Polarizability: 33.068123 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.14
• LOG S: -1.65
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4