N1,N1-dimethyl-N3-{3-[(pyridin-3-yl)amino]propyl}piperidine-1,3-dicarboxamide

• ChemBase ID: 635163
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: C(=O)(N1CC(C(=O)NCCCNc2cnccc2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCCCNc1cccnc1
• InChI: InChI=1S/C17H27N5O2/c1-21(2)17(24)22-11-4-6-14(13-22)16(23)20-10-5-9-19-15-7-3-8-18-12-15/h3,7-8,12,14,19H,4-6,9-11,13H2,1-2H3,(H,20,23)
• InChIKey: VAZHSPBHGQBTFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1,N1-dimethyl-N3-{3-[(pyridin-3-yl)amino]propyl}piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N1,N1-dimethyl-N3-[3-(pyridin-3-ylamino)propyl]piperidine-1,3-dicarboxamide
• Synonyms: N~1~,N~1~-dimethyl-N~3~-[3-(3-pyridinylamino)propyl]-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.687498
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.015791
• LogD (pH = 7.4): -0.7129807
• Log P: -0.7065917
• Molar Refractivity: 94.6675 cm^3
• Polarizability: 35.51166 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.8
• LOG S: -2.26
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 6