N3-{2-[(4-fluorophenyl)formamido]ethyl}piperidine-1,3-dicarboxamide

• ChemBase ID: 793377
• Molecular Formular: C16H21FN4O3
• Molecular Mass: 336.3613432
• Monoisotopic Mass: 336.15976877
• SMILES: N1(C(=O)N)CC(C(=O)NCCNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNC(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C16H21FN4O3/c17-13-5-3-11(4-6-13)14(22)19-7-8-20-15(23)12-2-1-9-21(10-12)16(18)24/h3-6,12H,1-2,7-10H2,(H2,18,24)(H,19,22)(H,20,23)
• InChIKey: ZHJDERAFVYZRGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-{2-[(4-fluorophenyl)formamido]ethyl}piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-{2-[(4-fluorophenyl)formamido]ethyl}piperidine-1,3-dicarboxamide
• Synonyms: N~3~-{2-[(4-fluorobenzoyl)amino]ethyl}-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.413331
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.25199133
• LogD (pH = 7.4): -0.25199103
• Log P: -0.251991
• Molar Refractivity: 86.1633 cm^3
• Polarizability: 32.34825 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.57
• LOG S: -2.48
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5