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

• ChemBase ID: 380060
• Molecular Formular: C27H31N3O2
• Molecular Mass: 429.55394
• Monoisotopic Mass: 429.24162725
• SMILES: C(=O)(NCc1ccncc1)c1ccc(OC2CCN(CC2)CCCc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)CCCc1ccccc1)NCc1ccncc1
• InChI: InChI=1S/C27H31N3O2/c31-27(29-21-23-12-16-28-17-13-23)24-8-10-25(11-9-24)32-26-14-19-30(20-15-26)18-4-7-22-5-2-1-3-6-22/h1-3,5-6,8-13,16-17,26H,4,7,14-15,18-21H2,(H,29,31)
• InChIKey: NSZXLAIZMOGITP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.996097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.54784584
• LogD (pH = 7.4): 2.2269328
• Log P: 3.8812008
• Molar Refractivity: 128.3717 cm^3
• Polarizability: 49.43527 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: -5.91
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9