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

• ChemBase ID: 855619
• Molecular Formular: C27H31N3O2
• Molecular Mass: 429.55394
• Monoisotopic Mass: 429.24162725
• SMILES: C(=O)(c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1)NCCc1ncccc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)NCCc1ccccn1
• InChI: InChI=1S/C27H31N3O2/c31-27(29-18-13-24-8-4-5-17-28-24)23-9-11-25(12-10-23)32-26-15-20-30(21-16-26)19-14-22-6-2-1-3-7-22/h1-12,17,26H,13-16,18-21H2,(H,29,31)
• InChIKey: RSPIRFIELJNCPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.058991
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5970349
• LogD (pH = 7.4): 2.3000858
• Log P: 3.7551167
• Molar Refractivity: 127.9479 cm^3
• Polarizability: 49.437237 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.65
• LOG S: -6.2
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9