N-(4-{4-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}phenyl)-2-phenoxyacetamide

• ChemBase ID: 341404
• Molecular Formular: C27H32N4O2
• Molecular Mass: 444.56858
• Monoisotopic Mass: 444.25252628
• SMILES: N1(c2ccc(NC(=O)COc3ccccc3)cc2)CCC(N(Cc2ccncc2)CC)CC1
• Canonical SMILES: CCN(C1CCN(CC1)c1ccc(cc1)NC(=O)COc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C27H32N4O2/c1-2-30(20-22-12-16-28-17-13-22)25-14-18-31(19-15-25)24-10-8-23(9-11-24)29-27(32)21-33-26-6-4-3-5-7-26/h3-13,16-17,25H,2,14-15,18-21H2,1H3,(H,29,32)
• InChIKey: QIVWEOIQSDPPQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7893
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.38644773
• LogD (pH = 7.4): 1.8017044
• Log P: 3.7263184
• Molar Refractivity: 133.9671 cm^3
• Polarizability: 50.853416 Å^3
• Polar Surface Area: 57.7 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: 3.72
• LOG S: -5.22
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 8