2-(2-{1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase ID: 788631
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: C1(C(=O)N2CCC(c3n(CC(=O)N)ccn3)CC2)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1CCC(CC1)c1nccn1CC(=O)N
• InChI: InChI=1S/C21H26N4O3/c1-28-17-4-2-16(3-5-17)21(8-9-21)20(27)24-11-6-15(7-12-24)19-23-10-13-25(19)14-18(22)26/h2-5,10,13,15H,6-9,11-12,14H2,1H3,(H2,22,26)
• InChIKey: HIBRDMGZLFNSSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-(2-{1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidin-4-yl}imidazol-1-yl)acetamide
• Synonyms: 2-[2-(1-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-4-piperidinyl)-1H-imidazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.609359
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25442636
• LogD (pH = 7.4): 0.871901
• Log P: 0.8980207
• Molar Refractivity: 104.7129 cm^3
• Polarizability: 40.4814 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.46
• LOG S: -2.38
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 6