N-[2-(piperidin-1-yl)ethyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 580659
• Molecular Formular: C25H34N4O2
• Molecular Mass: 422.56306
• Monoisotopic Mass: 422.26817635
• SMILES: C(=O)(c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1)NCCN1CCCCC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)NCCN1CCCCC1
• InChI: InChI=1S/C25H34N4O2/c30-25(27-14-19-28-15-4-1-5-16-28)21-7-9-23(10-8-21)31-24-11-17-29(18-12-24)20-22-6-2-3-13-26-22/h2-3,6-10,13,24H,1,4-5,11-12,14-20H2,(H,27,30)
• InChIKey: AXBVORWIJGUKGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(piperidin-1-yl)ethyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[2-(piperidin-1-yl)ethyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[2-(1-piperidinyl)ethyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.046647
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9527664
• LogD (pH = 7.4): 1.2862438
• Log P: 2.3739803
• Molar Refractivity: 124.042 cm^3
• Polarizability: 48.068657 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.02
• LOG S: -3.87
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 8