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

• ChemBase ID: 831840
• Molecular Formular: C24H26N2O3
• Molecular Mass: 390.47484
• Monoisotopic Mass: 390.1943427
• SMILES: N1(C(=O)C#CC)CCC(CC1)Oc1ccc(C(=O)NCCc2ccccc2)cc1
• Canonical SMILES: CC#CC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C24H26N2O3/c1-2-6-23(27)26-17-14-22(15-18-26)29-21-11-9-20(10-12-21)24(28)25-16-13-19-7-4-3-5-8-19/h3-5,7-12,22H,13-18H2,1H3,(H,25,28)
• InChIKey: MVMCSTVEACPWLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(but-2-ynoyl)piperidin-4-yl]oxy}-N-(2-phenylethyl)benzamide
• IUPAC Traditional name: 4-{[1-(but-2-ynoyl)piperidin-4-yl]oxy}-N-(2-phenylethyl)benzamide
• Synonyms: 4-{[1-(2-butynoyl)-4-piperidinyl]oxy}-N-(2-phenylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3984709
• LogD (pH = 7.4): 3.398471
• Log P: 3.3984714
• Molar Refractivity: 114.2273 cm^3
• Polarizability: 43.06752 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: 2.97
• LOG S: -6.72
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7