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

• ChemBase ID: 194618
• Molecular Formular: C22H23N5O3
• Molecular Mass: 405.44972
• Monoisotopic Mass: 405.18008962
• SMILES: N1(C(=O)NC(=O)C(=CNN2C(c3cnccc3)CCCC2)C1=O)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)N(C(=O)C1=CNN1CCCCC1c1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C22H23N5O3/c28-20-18(21(29)26(22(30)25-20)15-16-7-2-1-3-8-16)14-24-27-12-5-4-10-19(27)17-9-6-11-23-13-17/h1-3,6-9,11,13-14,19,24H,4-5,10,12,15H2,(H,25,28,30)
• InChIKey: YVIMYHFZDADHDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250528
• PubChem CID: 6805734

CALCULATED PROPERTIES

• Acid pKa: 8.043969
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2973378
• LogD (pH = 7.4): 1.2111422
• Log P: 1.298869
• Molar Refractivity: 121.3513 cm^3
• Polarizability: 42.64209 Å^3
• Polar Surface Area: 94.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Z/E
• Classification: Rare Derivatives of Natural Compounds