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

• ChemBase ID: 566486
• Molecular Formular: C27H29N3O2
• Molecular Mass: 427.53806
• Monoisotopic Mass: 427.22597718
• SMILES: C(=O)(NCc1ncccc1)c1ccc(OC2CCN(CC2)C/C=C/c2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C/C=C/c1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C27H29N3O2/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/h1-14,17,26H,15-16,18-21H2,(H,29,31)/b9-6+
• InChIKey: HTDYMPWCPLMWJU-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.896722
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3039663
• LogD (pH = 7.4): 3.0908108
• Log P: 3.8393583
• Molar Refractivity: 128.8121 cm^3
• Polarizability: 49.351738 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: 3.79
• LOG S: -6.15
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8