N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-4-(piperidin-1-ylmethyl)benzamide

• ChemBase ID: 825675
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: C(=O)(c1ccc(CN2CCCCC2)cc1)NCCNc1c(cncc1)C
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NCCNc1ccncc1C
• InChI: InChI=1S/C21H28N4O/c1-17-15-22-10-9-20(17)23-11-12-24-21(26)19-7-5-18(6-8-19)16-25-13-3-2-4-14-25/h5-10,15H,2-4,11-14,16H2,1H3,(H,22,23)(H,24,26)
• InChIKey: QCVQDBKZWBTYQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-4-(piperidin-1-ylmethyl)benzamide
• IUPAC Traditional name: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-4-(piperidin-1-ylmethyl)benzamide
• Synonyms: N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}-4-(1-piperidinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.918747
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7493572
• LogD (pH = 7.4): -0.08039271
• Log P: 2.409573
• Molar Refractivity: 107.8849 cm^3
• Polarizability: 40.288033 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: 2.72
• LOG S: -4.09
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7