N-(1-benzylpyrrolidin-3-yl)-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 469452
• Molecular Formular: C25H32N4O2
• Molecular Mass: 420.54718
• Monoisotopic Mass: 420.25252628
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NC1CN(Cc2ccccc2)CC1)c1cnccc1
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)C(=O)c1cccnc1
• InChI: InChI=1S/C25H32N4O2/c30-24(27-23-12-14-28(19-23)18-21-5-2-1-3-6-21)9-8-20-10-15-29(16-11-20)25(31)22-7-4-13-26-17-22/h1-7,13,17,20,23H,8-12,14-16,18-19H2,(H,27,30)
• InChIKey: BGDJUEOQHOTACF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(1-benzyl-3-pyrrolidinyl)-3-[1-(3-pyridinylcarbonyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.496743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8387305
• LogD (pH = 7.4): 0.9387793
• Log P: 1.8678995
• Molar Refractivity: 122.2481 cm^3
• Polarizability: 47.073486 Å^3
• Polar Surface Area: 65.54 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: 1.81
• LOG S: -4.15
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7