2-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyrazine

• ChemBase ID: 589326
• Molecular Formular: C21H32N6O2
• Molecular Mass: 400.51778
• Monoisotopic Mass: 400.25867429
• SMILES: C(=O)(C1CN(C2CCN(C(=O)c3nccnc3)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1cnccn1
• InChI: InChI=1S/C21H32N6O2/c1-24-11-13-26(14-12-24)20(28)17-3-2-8-27(16-17)18-4-9-25(10-5-18)21(29)19-15-22-6-7-23-19/h6-7,15,17-18H,2-5,8-14,16H2,1H3
• InChIKey: YQFGGLLTWXQFAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyrazine
• IUPAC Traditional name: 2-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyrazine
• Synonyms: 3-[(4-methylpiperazin-1-yl)carbonyl]-1'-(pyrazin-2-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -5.8353605
• LogD (pH = 7.4): -3.152135
• Log P: -1.0349029
• Molar Refractivity: 111.5887 cm^3
• Polarizability: 42.933395 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.59
• LOG S: -2.93
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 3