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

• ChemBase ID: 603866
• Molecular Formular: C19H26N2O
• Molecular Mass: 298.42254
• Monoisotopic Mass: 298.20451346
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)C1(CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2)c1ccccc1
• InChI: InChI=1S/C19H26N2O/c1-14(22)19(15-5-3-2-4-6-15)7-9-21(10-8-19)13-18-16-11-20-12-17(16)18/h2-6,16-18,20H,7-13H2,1H3/t16-,17+,18+
• InChIKey: LHWDGINBRJZPQY-PIIMJCKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4-phenylpiperidin-4-yl}ethan-1-one
• IUPAC Traditional name: 1-{1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4-phenylpiperidin-4-yl}ethanone
• Synonyms: 1-{1-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-4-phenyl-4-piperidinyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.52194
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.6713905
• LogD (pH = 7.4): -2.9320307
• Log P: 1.7641653
• Molar Refractivity: 89.4305 cm^3
• Polarizability: 35.226562 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.55
• LOG S: -1.69
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4