N-[(3-methylpyridin-4-yl)methyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 578217
• Molecular Formular: C27H31N3O2
• Molecular Mass: 429.55394
• Monoisotopic Mass: 429.24162725
• SMILES: C(=O)(NCc1c(cncc1)C)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)NCc1ccncc1C
• InChI: InChI=1S/C27H31N3O2/c1-21-19-28-15-11-24(21)20-29-27(31)23-7-9-25(10-8-23)32-26-13-17-30(18-14-26)16-12-22-5-3-2-4-6-22/h2-11,15,19,26H,12-14,16-18,20H2,1H3,(H,29,31)
• InChIKey: LORMBQAQOSDUNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methylpyridin-4-yl)methyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[(3-methylpyridin-4-yl)methyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[(3-methyl-4-pyridinyl)methyl]-4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0100565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56031084
• LogD (pH = 7.4): 2.490376
• Log P: 3.9500535
• Molar Refractivity: 128.8119 cm^3
• Polarizability: 49.356453 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.97
• LOG S: -5.81
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8