N-(1-benzylpyrrolidin-3-yl)-3-{1-[3-(pyrazin-2-yl)propanoyl]piperidin-4-yl}propanamide

• ChemBase ID: 710257
• Molecular Formular: C26H35N5O2
• Molecular Mass: 449.5884
• Monoisotopic Mass: 449.27907539
• SMILES: N1(C(=O)CCc2nccnc2)CCC(CC1)CCC(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)C(=O)CCc1cnccn1
• InChI: InChI=1S/C26H35N5O2/c32-25(29-24-12-15-30(20-24)19-22-4-2-1-3-5-22)8-6-21-10-16-31(17-11-21)26(33)9-7-23-18-27-13-14-28-23/h1-5,13-14,18,21,24H,6-12,15-17,19-20H2,(H,29,32)
• InChIKey: AHMWQYQQJSHNLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-3-{1-[3-(pyrazin-2-yl)propanoyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-3-{1-[3-(pyrazin-2-yl)propanoyl]piperidin-4-yl}propanamide
• Synonyms: N-(1-benzyl-3-pyrrolidinyl)-3-{1-[3-(2-pyrazinyl)propanoyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.765715
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7528114
• LogD (pH = 7.4): 0.019819792
• Log P: 0.94887716
• Molar Refractivity: 128.3198 cm^3
• Polarizability: 50.077118 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.74
• LOG S: -3.79
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 9