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

• ChemBase ID: 576386
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: C(=O)(C1CN(C2CCN(Cc3oc(cc3)C)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C21H33N3O2/c1-17-6-7-20(26-17)16-22-13-8-19(9-14-22)24-12-4-5-18(15-24)21(25)23-10-2-3-11-23/h6-7,18-19H,2-5,8-16H2,1H3
• InChIKey: AOFSQAIUEMWUKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.2524862
• LogD (pH = 7.4): -1.1875494
• Log P: 1.4764818
• Molar Refractivity: 104.9769 cm^3
• Polarizability: 40.49457 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: 2.45
• LOG S: -3.91
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 4