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

• ChemBase ID: 347931
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: C1(=O)N(c2c(C(=O)N3CC(c4ncc[nH]4)CCC3)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C19H21N5O3/c25-16-7-11-24(19(27)22-16)15-6-2-1-5-14(15)18(26)23-10-3-4-13(12-23)17-20-8-9-21-17/h1-2,5-6,8-9,13H,3-4,7,10-12H2,(H,20,21)(H,22,25,27)
• InChIKey: NMCANGUZVOGFMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.116262
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.35939682
• LogD (pH = 7.4): 0.35381627
• Log P: 0.39662355
• Molar Refractivity: 98.3293 cm^3
• Polarizability: 37.143852 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -2.36
• LOG S: -1.17
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 3