1-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase ID: 556262
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: C(=O)(C1CN(C2CCN(Cc3occc3)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C20H31N3O2/c24-20(22-9-1-2-10-22)17-5-3-11-23(15-17)18-7-12-21(13-8-18)16-19-6-4-14-25-19/h4,6,14,17-18H,1-3,5,7-13,15-16H2
• InChIKey: HWACAVZHRNYMNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC Traditional name: 1-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• Synonyms: 1'-(2-furylmethyl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.3433516
• LogD (pH = 7.4): -1.3516672
• Log P: 1.2769204
• Molar Refractivity: 99.8272 cm^3
• Polarizability: 38.729126 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 1.99
• LOG S: -3.42