6-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]piperazin-2-one

• ChemBase ID: 744878
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: C1(C(=O)N2CCN(c3cc(ncc3)C)CCC2)NC(=O)CNC1
• Canonical SMILES: O=C1CNCC(N1)C(=O)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C16H23N5O2/c1-12-9-13(3-4-18-12)20-5-2-6-21(8-7-20)16(23)14-10-17-11-15(22)19-14/h3-4,9,14,17H,2,5-8,10-11H2,1H3,(H,19,22)
• InChIKey: MDKVXGOSSPLYNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]piperazin-2-one
• IUPAC Traditional name: 6-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]piperazin-2-one
• Synonyms: 6-{[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.918163
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.7725635
• LogD (pH = 7.4): -2.7171755
• Log P: -1.5267743
• Molar Refractivity: 86.822 cm^3
• Polarizability: 33.2566 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.34
• LOG S: -1.68
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 2