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

• ChemBase ID: 445737
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: N1(Cc2ccc(NC(=O)C)cc2)CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C22H33N3O3/c1-17(26)24-20-7-4-19(5-8-20)16-25-12-10-18(11-13-25)6-9-22(27)23-15-21-3-2-14-28-21/h4-5,7-8,18,21H,2-3,6,9-16H2,1H3,(H,23,27)(H,24,26)
• InChIKey: WINVKXZYWFOFDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.340494
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5555737
• LogD (pH = 7.4): -0.013380952
• Log P: 1.6939563
• Molar Refractivity: 111.9953 cm^3
• Polarizability: 42.955868 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.78
• LOG S: -3.65
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8