2-(diethylamino)-1-[3-(2-methoxybenzoyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 398435
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: N1(C(=O)CN(CC)CC)CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: CCN(CC(=O)N1CCCC(C1)C(=O)c1ccccc1OC)CC
• InChI: InChI=1S/C19H28N2O3/c1-4-20(5-2)14-18(22)21-12-8-9-15(13-21)19(23)16-10-6-7-11-17(16)24-3/h6-7,10-11,15H,4-5,8-9,12-14H2,1-3H3
• InChIKey: LJCAPTLGUFKCOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)-1-[3-(2-methoxybenzoyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(diethylamino)-1-[3-(2-methoxybenzoyl)piperidin-1-yl]ethanone
• Synonyms: [1-(N,N-diethylglycyl)-3-piperidinyl](2-methoxyphenyl)methanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 3.3
• LOG S: -1.12
• Polar Surface Area: 49.85 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.924805
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.005199415
• LogD (pH = 7.4): 1.5679702
• Log P: 1.8477641
• Molar Refractivity: 95.6937 cm^3
• Polarizability: 37.003403 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7