N-(1-benzylpyrrolidin-3-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propanamide

• ChemBase ID: 742299
• Molecular Formular: C25H34N4O
• Molecular Mass: 406.56366
• Monoisotopic Mass: 406.27326173
• SMILES: N1(CC(NC(=O)CCC2CCN(Cc3cnccc3)CC2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C25H34N4O/c30-25(27-24-12-16-29(20-24)18-22-5-2-1-3-6-22)9-8-21-10-14-28(15-11-21)19-23-7-4-13-26-17-23/h1-7,13,17,21,24H,8-12,14-16,18-20H2,(H,27,30)
• InChIKey: SFYKTZPDFOFJOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propanamide
• Synonyms: N-(1-benzyl-3-pyrrolidinyl)-3-[1-(3-pyridinylmethyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.755388
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2402549
• LogD (pH = 7.4): 0.22722328
• Log P: 2.511304
• Molar Refractivity: 121.919 cm^3
• Polarizability: 47.62891 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -3.14
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 8