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

• ChemBase ID: 499821
• Molecular Formular: C26H28ClN3O2
• Molecular Mass: 449.97242
• Monoisotopic Mass: 449.18700483
• SMILES: C(=O)(c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1)NCCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CCNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C26H28ClN3O2/c27-22-8-4-20(5-9-22)12-16-29-26(31)21-6-10-24(11-7-21)32-25-13-17-30(18-14-25)19-23-3-1-2-15-28-23/h1-11,15,25H,12-14,16-19H2,(H,29,31)
• InChIKey: PYANPRQWJXVUII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4597056
• LogD (pH = 7.4): 3.9249022
• Log P: 4.1221485
• Molar Refractivity: 128.0533 cm^3
• Polarizability: 49.51267 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: 4.22
• LOG S: -6.39
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8