7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-1,3-diazepane-2,4-dione

• ChemBase ID: 731316
• Molecular Formular: C17H21ClN4O3
• Molecular Mass: 364.82664
• Monoisotopic Mass: 364.13021823
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)N1CCN(c2cc(ccc2C)Cl)CC1
• Canonical SMILES: O=C(C1CCC(=O)NC(=O)N1)N1CCN(CC1)c1cc(Cl)ccc1C
• InChI: InChI=1S/C17H21ClN4O3/c1-11-2-3-12(18)10-14(11)21-6-8-22(9-7-21)16(24)13-4-5-15(23)20-17(25)19-13/h2-3,10,13H,4-9H2,1H3,(H2,19,20,23,25)
• InChIKey: GCEWLGZTQWFNLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-1,3-diazepane-2,4-dione
• IUPAC Traditional name: 7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-1,3-diazepane-2,4-dione
• Synonyms: 7-{[4-(5-chloro-2-methylphenyl)piperazin-1-yl]carbonyl}-1,3-diazepane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4216585
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2614266
• LogD (pH = 7.4): 1.2614666
• Log P: 1.2615085
• Molar Refractivity: 94.3406 cm^3
• Polarizability: 35.775463 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.55
• LOG S: -3.18
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 2