4-{[1-(3-methylbut-2-enoyl)piperidin-4-yl]oxy}-N-(2-phenylethyl)benzamide

• ChemBase ID: 506570
• Molecular Formular: C25H30N2O3
• Molecular Mass: 406.5173
• Monoisotopic Mass: 406.22564283
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCc2ccccc2)cc1)C=C(C)C
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C=C(C)C)NCCc1ccccc1
• InChI: InChI=1S/C25H30N2O3/c1-19(2)18-24(28)27-16-13-23(14-17-27)30-22-10-8-21(9-11-22)25(29)26-15-12-20-6-4-3-5-7-20/h3-11,18,23H,12-17H2,1-2H3,(H,26,29)
• InChIKey: XDLJQFUUNARBGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(3-methylbut-2-enoyl)piperidin-4-yl]oxy}-N-(2-phenylethyl)benzamide
• IUPAC Traditional name: 4-{[1-(3-methylbut-2-enoyl)piperidin-4-yl]oxy}-N-(2-phenylethyl)benzamide
• Synonyms: 4-{[1-(3-methyl-2-butenoyl)-4-piperidinyl]oxy}-N-(2-phenylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5430136
• LogD (pH = 7.4): 3.543015
• Log P: 3.543015
• Molar Refractivity: 120.1894 cm^3
• Polarizability: 45.7679 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.09
• LOG S: -7.09
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7