3-{1-[(3-acetylphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide

• ChemBase ID: 777004
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: N1(Cc2cc(C(=O)C)ccc2)CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C20H30N2O3/c1-16(23)19-5-3-4-18(14-19)15-22-11-8-17(9-12-22)6-7-20(24)21-10-13-25-2/h3-5,14,17H,6-13,15H2,1-2H3,(H,21,24)
• InChIKey: ZVMZJOZEOQQHQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(3-acetylphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• IUPAC Traditional name: 3-{1-[(3-acetylphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• Synonyms: 3-[1-(3-acetylbenzyl)-4-piperidinyl]-N-(2-methoxyethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.59605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9997522
• LogD (pH = 7.4): 0.7715695
• Log P: 1.5483289
• Molar Refractivity: 100.3239 cm^3
• Polarizability: 38.855026 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: 4
• H Donor: 1
• Log P: 1.65
• LOG S: -2.61
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8