dimethyl(2-{2-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase ID: 532726
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)c2[nH]ccc2)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1ccc[nH]1)C
• InChI: InChI=1S/C17H25N5O/c1-20(2)12-13-21-11-8-19-16(21)14-5-9-22(10-6-14)17(23)15-4-3-7-18-15/h3-4,7-8,11,14,18H,5-6,9-10,12-13H2,1-2H3
• InChIKey: GIBSWEFKXYRFBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(2-{2-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC Traditional name: dimethyl(2-{2-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]imidazol-1-yl}ethyl)amine
• Synonyms: N,N-dimethyl-2-{2-[1-(1H-pyrrol-2-ylcarbonyl)-4-piperidinyl]-1H-imidazol-1-yl}ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760792
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.708395
• LogD (pH = 7.4): -0.7434609
• Log P: 0.78774095
• Molar Refractivity: 91.6736 cm^3
• Polarizability: 34.572582 Å^3
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -1.1
• LOG S: -1.87
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 5