N4-{[2-(diethylamino)pyridin-3-yl]methyl}-N1,N1-dimethylpiperidine-1,4-dicarboxamide

• ChemBase ID: 583190
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: C(=O)(N1CCC(C(=O)NCc2c(nccc2)N(CC)CC)CC1)N(C)C
• Canonical SMILES: CCN(c1ncccc1CNC(=O)C1CCN(CC1)C(=O)N(C)C)CC
• InChI: InChI=1S/C19H31N5O2/c1-5-23(6-2)17-16(8-7-11-20-17)14-21-18(25)15-9-12-24(13-10-15)19(26)22(3)4/h7-8,11,15H,5-6,9-10,12-14H2,1-4H3,(H,21,25)
• InChIKey: YZSJILNUHUEMTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{[2-(diethylamino)pyridin-3-yl]methyl}-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• IUPAC Traditional name: N4-{[2-(diethylamino)pyridin-3-yl]methyl}-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• Synonyms: N~4~-{[2-(diethylamino)-3-pyridinyl]methyl}-N~1~,N~1~-dimethyl-1,4-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.576717
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24177554
• LogD (pH = 7.4): 0.91891354
• Log P: 0.9436325
• Molar Refractivity: 104.5252 cm^3
• Polarizability: 39.181282 Å^3
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.15
• LOG S: -3.6
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 3