3-(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase ID: 317088
• Molecular Formular: C23H31FN4O2
• Molecular Mass: 414.5162432
• Monoisotopic Mass: 414.24310447
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C23H31FN4O2/c24-20-5-6-22(28-11-2-10-26-28)19(15-20)17-27-12-8-18(9-13-27)4-7-23(29)25-16-21-3-1-14-30-21/h2,5-6,10-11,15,18,21H,1,3-4,7-9,12-14,16-17H2,(H,25,29)
• InChIKey: RJRUVRPUNSSVMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-(1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide
• Synonyms: 3-{1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.848156
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29013005
• LogD (pH = 7.4): 1.4343413
• Log P: 2.6847663
• Molar Refractivity: 115.7104 cm^3
• Polarizability: 44.80827 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.16
• LOG S: -4.32
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8