1-(carbamoylmethyl)-N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide

• ChemBase ID: 737531
• Molecular Formular: C18H22FN5O2
• Molecular Mass: 359.3979832
• Monoisotopic Mass: 359.17575319
• SMILES: n1(ncc(c1)CNC(=O)C1CN(CC(=O)N)CCC1)c1cc(F)ccc1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C18H22FN5O2/c19-15-4-1-5-16(7-15)24-10-13(9-22-24)8-21-18(26)14-3-2-6-23(11-14)12-17(20)25/h1,4-5,7,9-10,14H,2-3,6,8,11-12H2,(H2,20,25)(H,21,26)
• InChIKey: OXSRHOQYPFLMTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}piperidine-3-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.689866
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5961759
• LogD (pH = 7.4): 0.0669732
• Log P: 0.45995528
• Molar Refractivity: 96.0324 cm^3
• Polarizability: 36.87799 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.19
• LOG S: -3.29
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 6