3-(1H-imidazol-1-ylmethyl)-N-[3-(1H-imidazol-5-yl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 708240
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: C(=O)(N1CC(Cn2cncc2)CCC1)Nc1cc(c2[nH]cnc2)ccc1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1ccnc1)Nc1cccc(c1)c1[nH]cnc1
• InChI: InChI=1S/C19H22N6O/c26-19(23-17-5-1-4-16(9-17)18-10-21-13-22-18)25-7-2-3-15(12-25)11-24-8-6-20-14-24/h1,4-6,8-10,13-15H,2-3,7,11-12H2,(H,21,22)(H,23,26)
• InChIKey: BJEVKVSAEDQXDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-ylmethyl)-N-[3-(1H-imidazol-5-yl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-(imidazol-1-ylmethyl)-N-[3-(3H-imidazol-4-yl)phenyl]piperidine-1-carboxamide
• Synonyms: 3-(1H-imidazol-1-ylmethyl)-N-[3-(1H-imidazol-5-yl)phenyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.22812
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.15290873
• LogD (pH = 7.4): 1.076521
• Log P: 1.1907653
• Molar Refractivity: 101.4513 cm^3
• Polarizability: 38.984264 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.52
• LOG S: -3.05
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 4