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

• ChemBase ID: 337196
• Molecular Formular: C27H31N3O2
• Molecular Mass: 429.55394
• Monoisotopic Mass: 429.24162725
• SMILES: C(=O)(c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1)NCCCc1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)NCCCc1ccccc1
• InChI: InChI=1S/C27H31N3O2/c31-27(29-18-6-9-22-7-2-1-3-8-22)23-11-13-25(14-12-23)32-26-15-19-30(20-16-26)21-24-10-4-5-17-28-24/h1-5,7-8,10-14,17,26H,6,9,15-16,18-21H2,(H,29,31)
• InChIKey: KCGTYSLIMCQJKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.3002212
• LogD (pH = 7.4): 3.765423
• Log P: 3.9626727
• Molar Refractivity: 127.8495 cm^3
• Polarizability: 49.51376 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 15.064194
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.89
• LOG S: -6.06
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9
• H Acceptors: 4