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

• ChemBase ID: 551405
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: N1(Cc2ccc(NC(=O)C)cc2)CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C20H31N3O3/c1-16(24)22-19-6-3-18(4-7-19)15-23-12-9-17(10-13-23)5-8-20(25)21-11-14-26-2/h3-4,6-7,17H,5,8-15H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: JXIGNGRUAVXTEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.341662
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0211382
• LogD (pH = 7.4): -0.4789455
• Log P: 1.2283916
• Molar Refractivity: 104.7841 cm^3
• Polarizability: 40.00159 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.23
• LOG S: -3.0
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8