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

• ChemBase ID: 861007
• Molecular Formular: C25H30N2O3
• Molecular Mass: 406.5173
• Monoisotopic Mass: 406.22564283
• SMILES: N1(C(=O)CCC=C)CCC(CC1)Oc1ccc(C(=O)NCCc2ccccc2)cc1
• Canonical SMILES: C=CCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C25H30N2O3/c1-2-3-9-24(28)27-18-15-23(16-19-27)30-22-12-10-21(11-13-22)25(29)26-17-14-20-7-5-4-6-8-20/h2,4-8,10-13,23H,1,3,9,14-19H2,(H,26,29)
• InChIKey: WCILIPREZFWZTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4424105
• LogD (pH = 7.4): 3.442411
• Log P: 3.442411
• Molar Refractivity: 119.4592 cm^3
• Polarizability: 45.7679 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -6.08
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 9