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

• ChemBase ID: 570792
• Molecular Formular: C21H28F2N4
• Molecular Mass: 374.4706264
• Monoisotopic Mass: 374.22820336
• SMILES: c1(cn(nc1)C)CN1CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H28F2N4/c1-25-12-16(11-24-25)13-27-10-7-18(14-27)17-5-8-26(9-6-17)15-19-3-2-4-20(22)21(19)23/h2-4,11-12,17-18H,5-10,13-15H2,1H3
• InChIKey: CLKGOEHIMLRYDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.1056502
• LogD (pH = 7.4): 1.0066252
• Log P: 3.0978415
• Molar Refractivity: 116.2366 cm^3
• Polarizability: 39.650345 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: 3.31
• LOG S: -3.48
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5