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

• ChemBase ID: 327085
• Molecular Formular: C27H31N3O2
• Molecular Mass: 429.55394
• Monoisotopic Mass: 429.24162725
• SMILES: C(=O)(NCc1ncccc1)c1ccc(OC2CCN(CC2)CCCc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)CCCc1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C27H31N3O2/c31-27(29-21-24-10-4-5-17-28-24)23-11-13-25(14-12-23)32-26-15-19-30(20-16-26)18-6-9-22-7-2-1-3-8-22/h1-5,7-8,10-14,17,26H,6,9,15-16,18-21H2,(H,29,31)
• InChIKey: SXAODBSLYWDMCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.896723
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.72105634
• LogD (pH = 7.4): 2.3098347
• Log P: 3.9626727
• Molar Refractivity: 127.8495 cm^3
• Polarizability: 49.436382 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: 3.9
• LOG S: -6.14
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9