N-[2-(pyrazin-2-yl)ethyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 531060
• Molecular Formular: C23H32N6O
• Molecular Mass: 408.53978
• Monoisotopic Mass: 408.26375967
• SMILES: N1(CC(C(=O)NCCc2nccnc2)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCCc1cnccn1
• InChI: InChI=1S/C23H32N6O/c30-23(27-10-5-21-16-25-11-12-26-21)20-2-1-13-29(18-20)22-6-14-28(15-7-22)17-19-3-8-24-9-4-19/h3-4,8-9,11-12,16,20,22H,1-2,5-7,10,13-15,17-18H2,(H,27,30)
• InChIKey: OKXQJTBHZFZVGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyrazin-2-yl)ethyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(pyrazin-2-yl)ethyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-(2-pyrazin-2-ylethyl)-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430666
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.6948233
• LogD (pH = 7.4): -2.7679064
• Log P: -0.02285927
• Molar Refractivity: 117.3177 cm^3
• Polarizability: 45.812645 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.2
• LOG S: -2.02
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 7