N-(2-acetylphenyl)-4-[4-(morpholin-4-yl)piperidin-1-yl]-4-oxobutanamide

• ChemBase ID: 473138
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: N1(C(=O)CCC(=O)Nc2c(C(=O)C)cccc2)CCC(N2CCOCC2)CC1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)C)CCC(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H29N3O4/c1-16(25)18-4-2-3-5-19(18)22-20(26)6-7-21(27)24-10-8-17(9-11-24)23-12-14-28-15-13-23/h2-5,17H,6-15H2,1H3,(H,22,26)
• InChIKey: LGRQTZKHZIAKTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-acetylphenyl)-4-[4-(morpholin-4-yl)piperidin-1-yl]-4-oxobutanamide
• IUPAC Traditional name: N-(2-acetylphenyl)-4-[4-(morpholin-4-yl)piperidin-1-yl]-4-oxobutanamide
• Synonyms: N-(2-acetylphenyl)-4-[4-(4-morpholinyl)-1-piperidinyl]-4-oxobutanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -1.2
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 0.87

JChem

• Molar Refractivity: 108.3583 cm^3
• Polarizability: 41.189407 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.810557
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2227759
• LogD (pH = 7.4): 0.38064316
• Log P: 0.69218165