N-[(4-acetamidophenyl)methyl]-2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]acetamide

• ChemBase ID: 828278
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: n1cn(cc1)CC1CN(CC(=O)NCc2ccc(NC(=O)C)cc2)CCC1
• Canonical SMILES: O=C(CN1CCCC(C1)Cn1cncc1)NCc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C20H27N5O2/c1-16(26)23-19-6-4-17(5-7-19)11-22-20(27)14-24-9-2-3-18(12-24)13-25-10-8-21-15-25/h4-8,10,15,18H,2-3,9,11-14H2,1H3,(H,22,27)(H,23,26)
• InChIKey: SVCQZNUIZNYYMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-acetamidophenyl)methyl]-2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]acetamide
• IUPAC Traditional name: N-[(4-acetamidophenyl)methyl]-2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]acetamide
• Synonyms: N-[4-(acetylamino)benzyl]-2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.301269
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4760802
• LogD (pH = 7.4): -0.25657383
• Log P: 0.4643157
• Molar Refractivity: 106.3589 cm^3
• Polarizability: 40.115635 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.16
• LOG S: -2.89
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7