[(1-cyclopentylpiperidin-4-yl)methyl]({[2-(difluoromethoxy)phenyl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase ID: 551905
• Molecular Formular: C24H36F2N2O2
• Molecular Mass: 422.5516464
• Monoisotopic Mass: 422.27448484
• SMILES: N1(CCC(CN(Cc2c(OC(F)F)cccc2)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: FC(Oc1ccccc1CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1)F
• InChI: InChI=1S/C24H36F2N2O2/c25-24(26)30-23-10-4-1-6-20(23)17-27(18-22-9-5-15-29-22)16-19-11-13-28(14-12-19)21-7-2-3-8-21/h1,4,6,10,19,21-22,24H,2-3,5,7-9,11-18H2
• InChIKey: ASPDSDRJJZLVRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.353998
• LogD (pH = 7.4): 1.1421939
• Log P: 4.9444275
• Molar Refractivity: 116.0098 cm^3
• Polarizability: 45.096516 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.91
• LOG S: -3.69
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 9