1-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase ID: 556889
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: C(=O)(C1CN(C2CCN(Cc3oc(c(c3)C)C)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C22H35N3O2/c1-17-14-21(27-18(17)2)16-23-12-7-20(8-13-23)25-11-5-6-19(15-25)22(26)24-9-3-4-10-24/h14,19-20H,3-13,15-16H2,1-2H3
• InChIKey: PVNYXRVIZVGKFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC Traditional name: 1-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• Synonyms: 1'-[(4,5-dimethyl-2-furyl)methyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.8055477
• LogD (pH = 7.4): -0.69168514
• Log P: 1.9899032
• Molar Refractivity: 110.0181 cm^3
• Polarizability: 42.25775 Å^3
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.91
• LOG S: -4.41
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 4