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

• ChemBase ID: 485403
• Molecular Formular: C23H31N5O
• Molecular Mass: 393.52514
• Monoisotopic Mass: 393.25286064
• SMILES: N1(c2nccnc2)CCC(CC1)CCC(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C23H31N5O/c29-23(26-21-10-13-27(18-21)17-20-4-2-1-3-5-20)7-6-19-8-14-28(15-9-19)22-16-24-11-12-25-22/h1-5,11-12,16,19,21H,6-10,13-15,17-18H2,(H,26,29)
• InChIKey: OXIUOCQPLILJHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.475135
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6470612
• LogD (pH = 7.4): 1.1256771
• Log P: 2.0547361
• Molar Refractivity: 115.9615 cm^3
• Polarizability: 44.487152 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.9
• LOG S: -4.42
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7