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

• ChemBase ID: 430501
• Molecular Formular: C27H31N3O2
• Molecular Mass: 429.55394
• Monoisotopic Mass: 429.24162725
• SMILES: C(=O)(N(Cc1ccc(cc1)C)C)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C27H31N3O2/c1-21-6-8-22(9-7-21)19-29(2)27(31)23-10-12-25(13-11-23)32-26-14-17-30(18-15-26)20-24-5-3-4-16-28-24/h3-13,16,26H,14-15,17-20H2,1-2H3
• InChIKey: FVDLSBJRUNGOTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3048396
• LogD (pH = 7.4): 3.7695746
• Log P: 3.96654
• Molar Refractivity: 128.4314 cm^3
• Polarizability: 49.432236 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.86
• LOG S: -5.04
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7