(1S,4S)-2-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}-2,5-diazabicyclo[2.2.1]heptane

• ChemBase ID: 736365
• Molecular Formular: C25H38N4O
• Molecular Mass: 410.59542
• Monoisotopic Mass: 410.30456186
• SMILES: N1(C(=O)C2CCN(C3CCN(CC3)CCCc3ccccc3)CC2)[C@H]2C[C@H](NC2)C1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]1CN2)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C25H38N4O/c30-25(29-19-22-17-24(29)18-26-22)21-8-15-28(16-9-21)23-10-13-27(14-11-23)12-4-7-20-5-2-1-3-6-20/h1-3,5-6,21-24,26H,4,7-19H2/t22-,24-/m0/s1
• InChIKey: VPVIEAITEVMRDA-UPVQGACJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}-2,5-diazabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}-2,5-diazabicyclo[2.2.1]heptane
• Synonyms: 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-ylcarbonyl]-1'-(3-phenylpropyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -6.798332
• LogD (pH = 7.4): -3.2769537
• Log P: 1.8602393
• Molar Refractivity: 122.3975 cm^3
• Polarizability: 48.13321 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.78
• LOG S: -4.57
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 6