3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 775511
• Molecular Formular: C21H34N4O
• Molecular Mass: 358.52086
• Monoisotopic Mass: 358.27326173
• SMILES: c1(n(ccn1)CCCC)C1CCN(C(=O)CCN2[C@@H]3C[C@H](C2)CC3)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)CCN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C21H34N4O/c1-2-3-10-24-14-9-22-21(24)18-6-11-23(12-7-18)20(26)8-13-25-16-17-4-5-19(25)15-17/h9,14,17-19H,2-8,10-13,15-16H2,1H3/t17-,19+/m1/s1
• InChIKey: GLKNXIPGRPNOOP-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: (1S*,4R*)-2-{3-[4-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.9335583
• LogD (pH = 7.4): -0.13155074
• Log P: 2.1690202
• Molar Refractivity: 104.9019 cm^3
• Polarizability: 40.756916 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.73
• LOG S: -4.15
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7