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

• ChemBase ID: 839738
• Molecular Formular: C20H33N5O
• Molecular Mass: 359.50892
• Monoisotopic Mass: 359.2685107
• SMILES: C(=O)(C1CN(C2CCN(Cc3cn(nc3)C)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C20H33N5O/c1-22-14-17(13-21-22)15-23-11-6-19(7-12-23)25-10-4-5-18(16-25)20(26)24-8-2-3-9-24/h13-14,18-19H,2-12,15-16H2,1H3
• InChIKey: HKIXEFRHKNKDCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.8343089
• LogD (pH = 7.4): -1.9956691
• Log P: 0.6445339
• Molar Refractivity: 116.3397 cm^3
• Polarizability: 40.433735 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: 0.78
• LOG S: -2.49
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 4