3-{1-[2-(1H-imidazol-4-yl)acetyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide

• ChemBase ID: 402225
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1)Cc1nc[nH]c1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)Cc1c[nH]cn1
• InChI: InChI=1S/C20H26N4O3/c1-27-18-4-2-3-16(11-18)23-19(25)6-5-15-7-9-24(10-8-15)20(26)12-17-13-21-14-22-17/h2-4,11,13-15H,5-10,12H2,1H3,(H,21,22)(H,23,25)
• InChIKey: MQRCDPJVCZXMCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(1H-imidazol-4-yl)acetyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
• IUPAC Traditional name: 3-{1-[2-(1H-imidazol-4-yl)acetyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
• Synonyms: 3-[1-(1H-imidazol-4-ylacetyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.932947
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7848826
• LogD (pH = 7.4): 1.4649059
• Log P: 1.5016954
• Molar Refractivity: 103.8625 cm^3
• Polarizability: 39.35908 Å^3
• Polar Surface Area: 87.32 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: 1.05
• LOG S: -2.8
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7