1-[(2,3-difluorophenyl)methyl]-4-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}piperidine

• ChemBase ID: 547117
• Molecular Formular: C22H30F2N4
• Molecular Mass: 388.4972064
• Monoisotopic Mass: 388.24385342
• SMILES: c1(c(n(nc1)C)C)CN1CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: Fc1c(cccc1F)CN1CCC(CC1)C1CCN(C1)Cc1cnn(c1C)C
• InChI: InChI=1S/C22H30F2N4/c1-16-20(12-25-26(16)2)15-28-11-8-18(13-28)17-6-9-27(10-7-17)14-19-4-3-5-21(23)22(19)24/h3-5,12,17-18H,6-11,13-15H2,1-2H3
• InChIKey: OQCQVVYYUZXVSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-difluorophenyl)methyl]-4-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}piperidine
• IUPAC Traditional name: 1-[(2,3-difluorophenyl)methyl]-4-{1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl}piperidine
• Synonyms: 1-(2,3-difluorobenzyl)-4-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-pyrrolidinyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.988092
• LogD (pH = 7.4): 0.9909513
• Log P: 3.2974026
• Molar Refractivity: 121.3863 cm^3
• Polarizability: 41.410385 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.52
• LOG S: -3.93
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5