4-(1-cyclopentanecarbonylpyrrolidin-3-yl)-1-[(2,3-difluorophenyl)methyl]piperidine

• ChemBase ID: 686559
• Molecular Formular: C22H30F2N2O
• Molecular Mass: 376.4832064
• Monoisotopic Mass: 376.23262003
• SMILES: N1(C(=O)C2CCCC2)CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F)C1CCCC1
• InChI: InChI=1S/C22H30F2N2O/c23-20-7-3-6-19(21(20)24)14-25-11-8-16(9-12-25)18-10-13-26(15-18)22(27)17-4-1-2-5-17/h3,6-7,16-18H,1-2,4-5,8-15H2
• InChIKey: XAQLFZWHTMIDFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-cyclopentanecarbonylpyrrolidin-3-yl)-1-[(2,3-difluorophenyl)methyl]piperidine
• IUPAC Traditional name: 4-(1-cyclopentanecarbonylpyrrolidin-3-yl)-1-[(2,3-difluorophenyl)methyl]piperidine
• Synonyms: 4-[1-(cyclopentylcarbonyl)-3-pyrrolidinyl]-1-(2,3-difluorobenzyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6469156
• LogD (pH = 7.4): 3.3560755
• Log P: 3.841336
• Molar Refractivity: 103.593 cm^3
• Polarizability: 39.660374 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.48
• LOG S: -4.22
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4