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

• ChemBase ID: 359740
• Molecular Formular: C26H29N3O2
• Molecular Mass: 415.52736
• Monoisotopic Mass: 415.22597718
• SMILES: c1(C(=O)NCc2cc(ccc2)C)c(OC2CCN(Cc3ncccc3)CC2)cccc1
• Canonical SMILES: Cc1cccc(c1)CNC(=O)c1ccccc1OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C26H29N3O2/c1-20-7-6-8-21(17-20)18-28-26(30)24-10-2-3-11-25(24)31-23-12-15-29(16-13-23)19-22-9-4-5-14-27-22/h2-11,14,17,23H,12-13,15-16,18-19H2,1H3,(H,28,30)
• InChIKey: VAVVCRPFMUAIRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.112885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1338825
• LogD (pH = 7.4): 3.5650508
• Log P: 3.7428641
• Molar Refractivity: 123.5347 cm^3
• Polarizability: 47.590607 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: 3.81
• LOG S: -5.83
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7