3-(1-methylpiperidin-3-yl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}propanamide

• ChemBase ID: 360047
• Molecular Formular: C17H28N4O
• Molecular Mass: 304.43042
• Monoisotopic Mass: 304.22631154
• SMILES: N1(CC(CCC(=O)NCCNc2c(cncc2)C)CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCNc1ccncc1C
• InChI: InChI=1S/C17H28N4O/c1-14-12-18-8-7-16(14)19-9-10-20-17(22)6-5-15-4-3-11-21(2)13-15/h7-8,12,15H,3-6,9-11,13H2,1-2H3,(H,18,19)(H,20,22)
• InChIKey: OIHPXAIMVFOGGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methylpiperidin-3-yl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}propanamide
• IUPAC Traditional name: 3-(1-methylpiperidin-3-yl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}propanamide
• Synonyms: 3-(1-methyl-3-piperidinyl)-N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9084015
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2668784
• LogD (pH = 7.4): -1.665437
• Log P: 0.9613854
• Molar Refractivity: 91.3551 cm^3
• Polarizability: 34.593384 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.51
• LOG S: -2.71
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7