N-[(3,4-difluorophenyl)methyl]-3-(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)propanamide

• ChemBase ID: 381435
• Molecular Formular: C22H23F2N5O2
• Molecular Mass: 427.4471264
• Monoisotopic Mass: 427.18198144
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C22H23F2N5O2/c23-18-6-4-16(11-19(18)24)12-26-20(30)7-5-15-3-1-9-28(14-15)22(31)17-13-27-29-10-2-8-25-21(17)29/h2,4,6,8,10-11,13,15H,1,3,5,7,9,12,14H2,(H,26,30)
• InChIKey: XCMJYDGBNVTZSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-3-(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-3-(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)propanamide
• Synonyms: N-(3,4-difluorobenzyl)-3-[1-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.956164
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1618063
• LogD (pH = 7.4): 2.16181
• Log P: 2.16181
• Molar Refractivity: 121.8907 cm^3
• Polarizability: 41.31115 Å^3
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.82
• LOG S: -5.56
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 6