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

• ChemBase ID: 864853
• Molecular Formular: C21H29FN4O2
• Molecular Mass: 388.4789632
• Monoisotopic Mass: 388.22745441
• SMILES: n1(ncc(c1)CN1CCC(CCC(=O)NCCOC)CC1)c1c(F)cccc1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C21H29FN4O2/c1-28-13-10-23-21(27)7-6-17-8-11-25(12-9-17)15-18-14-24-26(16-18)20-5-3-2-4-19(20)22/h2-5,14,16-17H,6-13,15H2,1H3,(H,23,27)
• InChIKey: RXBDDQGQQHVLTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.696773
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6318588
• LogD (pH = 7.4): 1.1241242
• Log P: 2.2192018
• Molar Refractivity: 108.4992 cm^3
• Polarizability: 41.86166 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.61
• LOG S: -3.96
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8