N-{[2-(diethylamino)pyridin-3-yl]methyl}-1-methylpiperidine-3-carboxamide

• ChemBase ID: 530483
• Molecular Formular: C17H28N4O
• Molecular Mass: 304.43042
• Monoisotopic Mass: 304.22631154
• SMILES: c1(c(CNC(=O)C2CN(CCC2)C)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)C1CCCN(C1)C)CC
• InChI: InChI=1S/C17H28N4O/c1-4-21(5-2)16-14(8-6-10-18-16)12-19-17(22)15-9-7-11-20(3)13-15/h6,8,10,15H,4-5,7,9,11-13H2,1-3H3,(H,19,22)
• InChIKey: CKPZNKMGYARCNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(diethylamino)pyridin-3-yl]methyl}-1-methylpiperidine-3-carboxamide
• IUPAC Traditional name: N-{[2-(diethylamino)pyridin-3-yl]methyl}-1-methylpiperidine-3-carboxamide
• Synonyms: N-{[2-(diethylamino)-3-pyridinyl]methyl}-1-methyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.670648
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.178487
• LogD (pH = 7.4): -0.037307624
• Log P: 1.758839
• Molar Refractivity: 91.6299 cm^3
• Polarizability: 34.66979 Å^3
• Polar Surface Area: 48.47 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: 2.18
• LOG S: -1.66
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3