1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}butane-1,2-dione

• ChemBase ID: 768787
• Molecular Formular: C20H34N4O3
• Molecular Mass: 378.50896
• Monoisotopic Mass: 378.26309097
• SMILES: C(=O)(C1CN(C2CCN(C(=O)C(=O)CC)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CCC(=O)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C20H34N4O3/c1-3-18(25)20(27)22-9-6-17(7-10-22)24-8-4-5-16(15-24)19(26)23-13-11-21(2)12-14-23/h16-17H,3-15H2,1-2H3
• InChIKey: LWRYEKDLQKMUPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}butane-1,2-dione
• IUPAC Traditional name: 1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}butane-1,2-dione
• Synonyms: 1-{3-[(4-methylpiperazin-1-yl)carbonyl]-1,4'-bipiperidin-1'-yl}-1-oxobutan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.32899
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.401939
• LogD (pH = 7.4): -1.4200902
• Log P: 0.15017265
• Molar Refractivity: 105.5769 cm^3
• Polarizability: 40.937458 Å^3
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.32
• LOG S: -3.0
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 4