4-(1-methylpyrrolidin-3-yl)-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidine

• ChemBase ID: 732428
• Molecular Formular: C20H28N4
• Molecular Mass: 324.46312
• Monoisotopic Mass: 324.23139692
• SMILES: n1(nccc1)c1cc(CN2CCC(C3CN(CC3)C)CC2)ccc1
• Canonical SMILES: CN1CCC(C1)C1CCN(CC1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H28N4/c1-22-11-6-19(16-22)18-7-12-23(13-8-18)15-17-4-2-5-20(14-17)24-10-3-9-21-24/h2-5,9-10,14,18-19H,6-8,11-13,15-16H2,1H3
• InChIKey: IUOJRXRAUIQUIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methylpyrrolidin-3-yl)-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidine
• IUPAC Traditional name: 4-(1-methylpyrrolidin-3-yl)-1-{[3-(pyrazol-1-yl)phenyl]methyl}piperidine
• Synonyms: 4-(1-methyl-3-pyrrolidinyl)-1-[3-(1H-pyrazol-1-yl)benzyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.8028686
• LogD (pH = 7.4): -1.1677485
• Log P: 2.7459228
• Molar Refractivity: 100.6495 cm^3
• Polarizability: 39.309574 Å^3
• Polar Surface Area: 24.3 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: 3.24
• LOG S: -2.97
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4