N1,N1-dimethyl-N4-{2-[(3-methylpyridin-2-yl)amino]ethyl}piperidine-1,4-dicarboxamide

• ChemBase ID: 583806
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: C(=O)(N1CCC(C(=O)NCCNc2ncccc2C)CC1)N(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)N(C)C)NCCNc1ncccc1C
• InChI: InChI=1S/C17H27N5O2/c1-13-5-4-8-18-15(13)19-9-10-20-16(23)14-6-11-22(12-7-14)17(24)21(2)3/h4-5,8,14H,6-7,9-12H2,1-3H3,(H,18,19)(H,20,23)
• InChIKey: IOTZBVLDTKDWAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.683032
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0674291
• LogD (pH = 7.4): 0.014948897
• Log P: 0.18541999
• Molar Refractivity: 95.3108 cm^3
• Polarizability: 35.436504 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.74
• LOG S: -3.74
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 5