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

• ChemBase ID: 405080
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: C1(=O)N(c2c(C(=O)N3CC(N(Cc4ccccc4)C)CCC3)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)N1CCCC(C1)N(Cc1ccccc1)C
• InChI: InChI=1S/C24H28N4O3/c1-26(16-18-8-3-2-4-9-18)19-10-7-14-27(17-19)23(30)20-11-5-6-12-21(20)28-15-13-22(29)25-24(28)31/h2-6,8-9,11-12,19H,7,10,13-17H2,1H3,(H,25,29,31)
• InChIKey: ACKQBVVIEVXLLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.125826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.879267
• LogD (pH = 7.4): 0.81295085
• Log P: 2.1751013
• Molar Refractivity: 119.1345 cm^3
• Polarizability: 45.48535 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.44
• LOG S: -3.52
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 5