(1R,5S)-6-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}-6-azabicyclo[3.2.1]octane

• ChemBase ID: 637654
• Molecular Formular: C27H41N3O
• Molecular Mass: 423.63394
• Monoisotopic Mass: 423.32496295
• SMILES: N1(C(=O)C2CCN(C3CCN(CC3)CCCc3ccccc3)CC2)[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C27H41N3O/c31-27(30-21-23-8-4-10-26(30)20-23)24-11-18-29(19-12-24)25-13-16-28(17-14-25)15-5-9-22-6-2-1-3-7-22/h1-3,6-7,23-26H,4-5,8-21H2/t23-,26+/m1/s1
• InChIKey: ZEPMVGMFUIKDEV-BVAGGSTKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-6-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S)-6-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}-6-azabicyclo[3.2.1]octane
• Synonyms: 4-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-ylcarbonyl]-1'-(3-phenylpropyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8313211
• LogD (pH = 7.4): 0.7196859
• Log P: 3.6343405
• Molar Refractivity: 128.5585 cm^3
• Polarizability: 50.299732 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.46
• LOG S: -3.36
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6