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

• ChemBase ID: 453774
• Molecular Formular: C19H28N2
• Molecular Mass: 284.43902
• Monoisotopic Mass: 284.22524891
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCC(CCc2ccccc2)CC1
• Canonical SMILES: N1C[C@@H]2[C@H](C1)[C@H]2CN1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C19H28N2/c1-2-4-15(5-3-1)6-7-16-8-10-21(11-9-16)14-19-17-12-20-13-18(17)19/h1-5,16-20H,6-14H2/t17-,18+,19+
• InChIKey: HJQPZOZTXACNFS-BWTSREIZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.8588827
• LogD (pH = 7.4): -2.762773
• Log P: 2.8319373
• Molar Refractivity: 88.8891 cm^3
• Polarizability: 35.119354 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.51
• LOG S: -3.26
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5