(5E)-1-benzyl-5-(1-{[2-(pyridin-3-yl)piperidin-1-yl]amino}ethylidene)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 194179
• Molecular Formular: C23H25N5O3
• Molecular Mass: 419.4763
• Monoisotopic Mass: 419.19573969
• SMILES: N1(C(=O)/C(=C(/NN2C(c3cnccc3)CCCC2)\C)/C(=O)NC1=O)Cc1ccccc1
• Canonical SMILES: C/C(=C\1/C(=O)NC(=O)N(C1=O)Cc1ccccc1)/NN1CCCCC1c1cccnc1
• InChI: InChI=1S/C23H25N5O3/c1-16(26-28-13-6-5-11-19(28)18-10-7-12-24-14-18)20-21(29)25-23(31)27(22(20)30)15-17-8-3-2-4-9-17/h2-4,7-10,12,14,19,26H,5-6,11,13,15H2,1H3,(H,25,29,31)/b20-16+
• InChIKey: IZPXVWQQOKUJLO-CAPFRKAQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-1-benzyl-5-(1-{[2-(pyridin-3-yl)piperidin-1-yl]amino}ethylidene)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: (5E)-1-benzyl-5-(1-{[2-(pyridin-3-yl)piperidin-1-yl]amino}ethylidene)-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164250089
• PubChem CID: 16398256

CALCULATED PROPERTIES

• Acid pKa: 8.035213
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3695207
• LogD (pH = 7.4): 1.2818694
• Log P: 1.3712083
• Molar Refractivity: 127.1704 cm^3
• Polarizability: 44.48016 Å^3
• Polar Surface Area: 94.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds