(5Z)-1-phenyl-5-({[2-(pyridin-3-yl)piperidin-1-yl]amino}methylidene)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 187255
• Molecular Formular: C21H21N5O3
• Molecular Mass: 391.42314
• Monoisotopic Mass: 391.16443956
• SMILES: N1(C(=O)NC(=O)/C(=C/NN2C(c3cnccc3)CCCC2)/C1=O)c1ccccc1
• Canonical SMILES: O=C1NC(=O)N(C(=O)/C/1=C\NN1CCCCC1c1cccnc1)c1ccccc1
• InChI: InChI=1S/C21H21N5O3/c27-19-17(20(28)26(21(29)24-19)16-8-2-1-3-9-16)14-23-25-12-5-4-10-18(25)15-7-6-11-22-13-15/h1-3,6-9,11,13-14,18,23H,4-5,10,12H2,(H,24,27,29)/b17-14-
• InChIKey: NDDMIHNQRKCUAR-VKAVYKQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243165
• PubChem CID: 5859584

CALCULATED PROPERTIES

• Acid pKa: 7.530069
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2280641
• LogD (pH = 7.4): 0.9951578
• Log P: 1.2323543
• Molar Refractivity: 116.5163 cm^3
• Polarizability: 40.788773 Å^3
• Polar Surface Area: 94.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Z/E (1:1)
• Classification: Derivatives & analogs of Natural Compounds