5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylpyridin-2-amine

• ChemBase ID: 829795
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: N1(C(=O)c2cnc(N(C)C)cc2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(c1ccc(nc1)N(C)C)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C16H21N5O/c1-20(2)14-6-5-12(10-19-14)16(22)21-9-3-4-13(11-21)15-17-7-8-18-15/h5-8,10,13H,3-4,9,11H2,1-2H3,(H,17,18)
• InChIKey: GJWAFUINUNYNNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylpyridin-2-amine
• IUPAC Traditional name: 5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylpyridin-2-amine
• Synonyms: 5-{[3-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-N,N-dimethylpyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32971475
• LogD (pH = 7.4): 1.1421112
• Log P: 1.1862715
• Molar Refractivity: 86.5527 cm^3
• Polarizability: 31.979269 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.21
• LOG S: -2.87
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3