[(1-cyclopentylpiperidin-4-yl)methyl]({[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase ID: 462509
• Molecular Formular: C26H37FN4O
• Molecular Mass: 440.5965832
• Monoisotopic Mass: 440.29514004
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Fc1ccc(c(c1)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1)n1cccn1
• InChI: InChI=1S/C26H37FN4O/c27-23-8-9-26(31-13-4-12-28-31)22(17-23)19-29(20-25-7-3-16-32-25)18-21-10-14-30(15-11-21)24-5-1-2-6-24/h4,8-9,12-13,17,21,24-25H,1-3,5-7,10-11,14-16,18-20H2
• InChIKey: ULYAXOCSZGGIKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-cyclopentylpiperidin-4-yl)methyl]({[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC Traditional name: [(1-cyclopentylpiperidin-4-yl)methyl]({[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl})(oxolan-2-ylmethyl)amine
• Synonyms: 1-(1-cyclopentyl-4-piperidinyl)-N-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-N-(tetrahydro-2-furanylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.1888845
• LogD (pH = 7.4): 0.18811786
• Log P: 4.4038606
• Molar Refractivity: 128.1158 cm^3
• Polarizability: 49.919098 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.94
• LOG S: -3.32
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 8