N,N-diethyl-1-{[(pyrazin-2-yl)carbamoyl]methyl}piperidine-3-carboxamide

• ChemBase ID: 421694
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: C(=O)(C1CN(CC(=O)Nc2nccnc2)CCC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)CC(=O)Nc1cnccn1)CC
• InChI: InChI=1S/C16H25N5O2/c1-3-21(4-2)16(23)13-6-5-9-20(11-13)12-15(22)19-14-10-17-7-8-18-14/h7-8,10,13H,3-6,9,11-12H2,1-2H3,(H,18,19,22)
• InChIKey: GLKUBGQINBIRLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-{[(pyrazin-2-yl)carbamoyl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-{[(pyrazin-2-yl)carbamoyl]methyl}piperidine-3-carboxamide
• Synonyms: N,N-diethyl-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.334692
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5227879
• LogD (pH = 7.4): -0.26360384
• Log P: -0.15538912
• Molar Refractivity: 89.6904 cm^3
• Polarizability: 33.86096 Å^3
• Polar Surface Area: 78.43 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: 1.27
• LOG S: -2.61
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6