1-{2-[3-(3-chlorobenzoyl)piperidine-1-carbonyl]phenyl}-1,3-diazinane-2,4-dione

• ChemBase ID: 448562
• Molecular Formular: C23H22ClN3O4
• Molecular Mass: 439.89148
• Monoisotopic Mass: 439.12988388
• SMILES: C1(=O)N(c2c(C(=O)N3CC(C(=O)c4cc(Cl)ccc4)CCC3)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)N1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C23H22ClN3O4/c24-17-7-3-5-15(13-17)21(29)16-6-4-11-26(14-16)22(30)18-8-1-2-9-19(18)27-12-10-20(28)25-23(27)31/h1-3,5,7-9,13,16H,4,6,10-12,14H2,(H,25,28,31)
• InChIKey: HJMUNUGLXZUMEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(3-chlorobenzoyl)piperidine-1-carbonyl]phenyl}-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 1-{2-[3-(3-chlorobenzoyl)piperidine-1-carbonyl]phenyl}-1,3-diazinane-2,4-dione
• Synonyms: 1-(2-{[3-(3-chlorobenzoyl)-1-piperidinyl]carbonyl}phenyl)dihydro-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.124008
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.55372
• LogD (pH = 7.4): 2.55364
• Log P: 2.553721
• Molar Refractivity: 116.1414 cm^3
• Polarizability: 44.09563 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.63
• LOG S: -4.86
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 4