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

• ChemBase ID: 373810
• Molecular Formular: C22H32FN5O
• Molecular Mass: 401.5207832
• Monoisotopic Mass: 401.25908889
• SMILES: n1(ncc(c1)CN1CCC(CCC(=O)NCCN(C)C)CC1)c1ccc(cc1)F
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C22H32FN5O/c1-26(2)14-11-24-22(29)8-3-18-9-12-27(13-10-18)16-19-15-25-28(17-19)21-6-4-20(23)5-7-21/h4-7,15,17-18H,3,8-14,16H2,1-2H3,(H,24,29)
• InChIKey: XFWVSTXZDGOALY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.924252
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.495418
• LogD (pH = 7.4): 6.899504E-4
• Log P: 2.2848217
• Molar Refractivity: 115.4748 cm^3
• Polarizability: 44.52291 Å^3
• Polar Surface Area: 53.4 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: 2.96
• LOG S: -3.38
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 8