4-(benzyloxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one

• ChemBase ID: 503282
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: C(=O)(N1CCCC1)C1CCN(C(=O)CCCOCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCCC1)CCCOCc1ccccc1
• InChI: InChI=1S/C21H30N2O3/c24-20(9-6-16-26-17-18-7-2-1-3-8-18)22-14-10-19(11-15-22)21(25)23-12-4-5-13-23/h1-3,7-8,19H,4-6,9-17H2
• InChIKey: NGJFIAXKEAULCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
• IUPAC Traditional name: 4-(benzyloxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
• Synonyms: 1-[4-(benzyloxy)butanoyl]-4-(1-pyrrolidinylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6124064
• LogD (pH = 7.4): 1.612407
• Log P: 1.612407
• Molar Refractivity: 102.3182 cm^3
• Polarizability: 39.599396 Å^3
• Polar Surface Area: 49.85 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: 2.43
• LOG S: -3.89
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7