1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase ID: 718204
• Molecular Formular: C23H27N5O2
• Molecular Mass: 405.49278
• Monoisotopic Mass: 405.21647513
• SMILES: c1(n(c(nc1)C)C)CN1CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cnc(n1C)C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C23H27N5O2/c1-17-25-13-19(27(17)2)16-28-12-6-7-18(15-28)23(29)26-21-9-3-4-10-22(21)30-20-8-5-11-24-14-20/h3-5,8-11,13-14,18H,6-7,12,15-16H2,1-2H3,(H,26,29)
• InChIKey: CUVIFFLGVUQQLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(2,3-dimethylimidazol-4-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-[2-(3-pyridinyloxy)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.217679
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7601304
• LogD (pH = 7.4): 1.2055442
• Log P: 2.0088491
• Molar Refractivity: 117.3595 cm^3
• Polarizability: 44.574165 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: 1.94
• LOG S: -3.92
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6