2-(2-{1-[3-(1H-pyrrol-1-yl)propyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase ID: 665294
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: n1(c(ncc1)C1CCN(CC1)CCCn1cccc1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)CCCn1cccc1
• InChI: InChI=1S/C17H25N5O/c18-16(23)14-22-13-6-19-17(22)15-4-11-21(12-5-15)10-3-9-20-7-1-2-8-20/h1-2,6-8,13,15H,3-5,9-12,14H2,(H2,18,23)
• InChIKey: VEQAHHZXITXCJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[3-(1H-pyrrol-1-yl)propyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-(2-{1-[3-(pyrrol-1-yl)propyl]piperidin-4-yl}imidazol-1-yl)acetamide
• Synonyms: 2-(2-{1-[3-(1H-pyrrol-1-yl)propyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.882947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6309447
• LogD (pH = 7.4): -1.8019779
• Log P: 0.5244239
• Molar Refractivity: 90.5932 cm^3
• Polarizability: 34.706696 Å^3
• Polar Surface Area: 69.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.57
• LOG S: -1.99
• Polar Surface Area: 69.08 Å^2
• Rotatable Bonds: 7