(1R,5S,6S)-6-{[4-(2-methoxyphenoxy)piperidin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane

• ChemBase ID: 573143
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C18H26N2O2/c1-21-17-4-2-3-5-18(17)22-13-6-8-20(9-7-13)12-16-14-10-19-11-15(14)16/h2-5,13-16,19H,6-12H2,1H3/t14-,15+,16+
• InChIKey: ALTKXUNSTHIZBX-ZSHCYNCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6S)-6-{[4-(2-methoxyphenoxy)piperidin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane
• IUPAC Traditional name: (1R,5S,6S)-6-{[4-(2-methoxyphenoxy)piperidin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane
• Synonyms: (1R*,5S*,6r)-6-{[4-(2-methoxyphenoxy)-1-piperidinyl]methyl}-3-azabicyclo[3.1.0]hexane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.444105
• LogD (pH = 7.4): -3.9992876
• Log P: 1.1661508
• Molar Refractivity: 87.3489 cm^3
• Polarizability: 34.651142 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.1
• LOG S: -2.19
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 5