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

• ChemBase ID: 493149
• Molecular Formular: C26H35N3O3
• Molecular Mass: 437.5744
• Monoisotopic Mass: 437.267842
• SMILES: C(=O)(N(CCC1CCOCC1)C)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)CCC1CCOCC1
• InChI: InChI=1S/C26H35N3O3/c1-28(15-9-21-12-18-31-19-13-21)26(30)22-5-7-24(8-6-22)32-25-10-16-29(17-11-25)20-23-4-2-3-14-27-23/h2-8,14,21,25H,9-13,15-20H2,1H3
• InChIKey: ATGHTLQKTGNOKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8552052
• LogD (pH = 7.4): 2.3200283
• Log P: 2.5170474
• Molar Refractivity: 126.7491 cm^3
• Polarizability: 49.071217 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.96
• LOG S: -3.83
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 8