2-methoxy-N-(3-{4-[4-(pyrazin-2-yl)piperazin-1-yl]piperidin-1-yl}phenyl)benzamide

• ChemBase ID: 490226
• Molecular Formular: C27H32N6O2
• Molecular Mass: 472.58198
• Monoisotopic Mass: 472.25867429
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(N2CCC(N3CCN(c4nccnc4)CC3)CC2)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)N1CCC(CC1)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C27H32N6O2/c1-35-25-8-3-2-7-24(25)27(34)30-21-5-4-6-23(19-21)31-13-9-22(10-14-31)32-15-17-33(18-16-32)26-20-28-11-12-29-26/h2-8,11-12,19-20,22H,9-10,13-18H2,1H3,(H,30,34)
• InChIKey: WWOBSHISPJFYTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-(3-{4-[4-(pyrazin-2-yl)piperazin-1-yl]piperidin-1-yl}phenyl)benzamide
• IUPAC Traditional name: 2-methoxy-N-(3-{4-[4-(pyrazin-2-yl)piperazin-1-yl]piperidin-1-yl}phenyl)benzamide
• Synonyms: 2-methoxy-N-(3-{4-[4-(2-pyrazinyl)-1-piperazinyl]-1-piperidinyl}phenyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.982439
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.52508444
• LogD (pH = 7.4): 2.2836657
• Log P: 2.9396617
• Molar Refractivity: 140.4827 cm^3
• Polarizability: 52.179703 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.54
• LOG S: -5.67
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 5