2-(2-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase ID: 544619
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2cc3c(OCO3)cc2)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N4O4/c20-17(24)11-23-8-5-21-19(23)14-3-6-22(7-4-14)18(25)10-13-1-2-15-16(9-13)27-12-26-15/h1-2,5,8-9,14H,3-4,6-7,10-12H2,(H2,20,24)
• InChIKey: RXNDZTHIZBTKIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-(2-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl}imidazol-1-yl)acetamide
• Synonyms: 2-{2-[1-(1,3-benzodioxol-5-ylacetyl)-4-piperidinyl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.609359
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5999435
• LogD (pH = 7.4): 0.017531008
• Log P: 0.043650735
• Molar Refractivity: 96.7433 cm^3
• Polarizability: 37.513565 Å^3
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.13
• LOG S: -3.32
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 5