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

• ChemBase ID: 534135
• Molecular Formular: C20H33N5O
• Molecular Mass: 359.50892
• Monoisotopic Mass: 359.2685107
• SMILES: C(=O)(C1CN(C2CCN(Cc3n(ccn3)C)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H33N5O/c1-22-14-8-21-19(22)16-23-12-6-18(7-13-23)25-11-4-5-17(15-25)20(26)24-9-2-3-10-24/h8,14,17-18H,2-7,9-13,15-16H2,1H3
• InChIKey: YQLFGOMBXVZHNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.6479378
• LogD (pH = 7.4): -2.241622
• Log P: 0.3950463
• Molar Refractivity: 104.6148 cm^3
• Polarizability: 40.441303 Å^3
• Polar Surface Area: 44.61 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: 1.2
• LOG S: -2.85
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 4