N-[(3-methylphenyl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 474224
• Molecular Formular: C26H29N3O2
• Molecular Mass: 415.52736
• Monoisotopic Mass: 415.22597718
• SMILES: C(=O)(NCc1cc(ccc1)C)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: Cc1cccc(c1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C26H29N3O2/c1-20-5-4-6-21(17-20)18-28-26(30)22-8-10-24(11-9-22)31-25-12-15-29(16-13-25)19-23-7-2-3-14-27-23/h2-11,14,17,25H,12-13,15-16,18-19H2,1H3,(H,28,30)
• InChIKey: XZZPUDOHHIBLPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methylphenyl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[(3-methylphenyl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-(3-methylbenzyl)-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.041569
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.080553
• LogD (pH = 7.4): 3.5456676
• Log P: 3.7428641
• Molar Refractivity: 123.5347 cm^3
• Polarizability: 47.587837 Å^3
• Polar Surface Area: 54.46 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: 3.88
• LOG S: -5.76
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7