(1R,4R)-2-{3-[4-(2-methylphenyl)piperazin-1-yl]propyl}-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 562289
• Molecular Formular: C20H31N3
• Molecular Mass: 313.48024
• Monoisotopic Mass: 313.25179801
• SMILES: N1([C@H]2C[C@H](C1)CC2)CCCN1CCN(c2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)CCCN1C[C@H]2C[C@H]1CC2
• InChI: InChI=1S/C20H31N3/c1-17-5-2-3-6-20(17)22-13-11-21(12-14-22)9-4-10-23-16-18-7-8-19(23)15-18/h2-3,5-6,18-19H,4,7-16H2,1H3/t18-,19-/m1/s1
• InChIKey: AMQKYUMCXQULBU-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4R)-2-{3-[4-(2-methylphenyl)piperazin-1-yl]propyl}-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1R,4R)-2-{3-[4-(2-methylphenyl)piperazin-1-yl]propyl}-2-azabicyclo[2.2.1]heptane
• Synonyms: (1R*,4R*)-2-{3-[4-(2-methylphenyl)-1-piperazinyl]propyl}-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3091112
• LogD (pH = 7.4): 0.62020975
• Log P: 3.3220081
• Molar Refractivity: 99.0146 cm^3
• Polarizability: 38.082973 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.83
• LOG S: -2.92
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 5