1-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

• ChemBase ID: 617577
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c1(n(ccn1)C)CN1C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1Cc1nccn1C)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C22H25N5O2/c1-26-14-12-23-20(26)16-27-13-6-5-9-19(27)22(28)25-17-10-11-21(24-15-17)29-18-7-3-2-4-8-18/h2-4,7-8,10-12,14-15,19H,5-6,9,13,16H2,1H3,(H,25,28)
• InChIKey: QUXHUSAOLJDUKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• IUPAC Traditional name: 1-[(1-methylimidazol-2-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• Synonyms: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(6-phenoxy-3-pyridinyl)-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.361463
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2661223
• LogD (pH = 7.4): 2.9205887
• Log P: 2.944695
• Molar Refractivity: 112.4258 cm^3
• Polarizability: 42.813534 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.4
• LOG S: -4.24
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6