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

• ChemBase ID: 718708
• Molecular Formular: C23H31FN4O2
• Molecular Mass: 414.5162432
• Monoisotopic Mass: 414.24310447
• SMILES: n1(ncc(c1)CN1CCC(CCC(=O)NCC2OCCC2)CC1)c1cc(F)ccc1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C23H31FN4O2/c24-20-3-1-4-21(13-20)28-17-19(14-26-28)16-27-10-8-18(9-11-27)6-7-23(29)25-15-22-5-2-12-30-22/h1,3-4,13-14,17-18,22H,2,5-12,15-16H2,(H,25,29)
• InChIKey: GICNOWZQSKFUPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.677082
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1986344
• LogD (pH = 7.4): 1.5509093
• Log P: 2.6847663
• Molar Refractivity: 115.7104 cm^3
• Polarizability: 44.810013 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: -4.77
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8