1-(1-benzylpiperidin-4-yl)-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase ID: 693661
• Molecular Formular: C22H33N3O
• Molecular Mass: 355.51692
• Monoisotopic Mass: 355.26236269
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccccc2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H33N3O/c26-22(24-12-4-5-13-24)20-9-6-14-25(18-20)21-10-15-23(16-11-21)17-19-7-2-1-3-8-19/h1-3,7-8,20-21H,4-6,9-18H2
• InChIKey: NXICJYYWFDHZOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzylpiperidin-4-yl)-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC Traditional name: 1-(1-benzylpiperidin-4-yl)-3-(pyrrolidine-1-carbonyl)piperidine
• Synonyms: 1'-benzyl-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.9809918
• LogD (pH = 7.4): -0.67561966
• Log P: 2.2166739
• Molar Refractivity: 107.4363 cm^3
• Polarizability: 41.88497 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.83
• LOG S: -4.21
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4