N-[(4-fluorophenyl)methyl]-3-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}propanamide

• ChemBase ID: 613065
• Molecular Formular: C20H27FN4O
• Molecular Mass: 358.4529832
• Monoisotopic Mass: 358.21688972
• SMILES: c1(cn(nc1)C)CN1CCC(CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C20H27FN4O/c1-24-14-18(13-23-24)15-25-10-8-16(9-11-25)4-7-20(26)22-12-17-2-5-19(21)6-3-17/h2-3,5-6,13-14,16H,4,7-12,15H2,1H3,(H,22,26)
• InChIKey: HUIGJTSFDVHXNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-3-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-3-{1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl}propanamide
• Synonyms: N-(4-fluorobenzyl)-3-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.88515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6153313
• LogD (pH = 7.4): 1.1176546
• Log P: 2.332692
• Molar Refractivity: 112.61 cm^3
• Polarizability: 38.56335 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -4.0
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7