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

• ChemBase ID: 622458
• Molecular Formular: C25H35N5O2
• Molecular Mass: 437.5777
• Monoisotopic Mass: 437.27907539
• SMILES: N1(C(=O)CCc2c[nH]nc2)CCC(CC1)CCC(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)C(=O)CCc1c[nH]nc1
• InChI: InChI=1S/C25H35N5O2/c31-24(28-23-12-13-29(19-23)18-21-4-2-1-3-5-21)8-6-20-10-14-30(15-11-20)25(32)9-7-22-16-26-27-17-22/h1-5,16-17,20,23H,6-15,18-19H2,(H,26,27)(H,28,31)
• InChIKey: ZARCXUROHNLSEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.295068
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8873368
• LogD (pH = 7.4): 0.8854309
• Log P: 1.8144901
• Molar Refractivity: 126.7448 cm^3
• Polarizability: 48.677956 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.06
• LOG S: -3.87
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 9