1-(2-methoxyacetyl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}piperidine-3-carboxamide

• ChemBase ID: 845499
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: N1(C(=O)COC)CC(C(=O)NCCNc2c(cncc2)C)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCCNc1ccncc1C
• InChI: InChI=1S/C17H26N4O3/c1-13-10-18-6-5-15(13)19-7-8-20-17(23)14-4-3-9-21(11-14)16(22)12-24-2/h5-6,10,14H,3-4,7-9,11-12H2,1-2H3,(H,18,19)(H,20,23)
• InChIKey: UIYVISZCZUXFRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyacetyl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-methoxyacetyl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}piperidine-3-carboxamide
• Synonyms: 1-(methoxyacetyl)-N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.522183
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5256414
• LogD (pH = 7.4): -1.4732637
• Log P: -0.54105824
• Molar Refractivity: 92.8266 cm^3
• Polarizability: 35.000668 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.17
• LOG S: -3.09
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7