3-(1H-imidazol-2-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide

• ChemBase ID: 672934
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(ncc[nH]1)c1cc(C(=O)NC2CCN(Cc3ncccc3)CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H23N5O/c27-21(17-5-3-4-16(14-17)20-23-10-11-24-20)25-18-7-12-26(13-8-18)15-19-6-1-2-9-22-19/h1-6,9-11,14,18H,7-8,12-13,15H2,(H,23,24)(H,25,27)
• InChIKey: FDZZSIRKCATBOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-2-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
• IUPAC Traditional name: 3-(1H-imidazol-2-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
• Synonyms: 3-(1H-imidazol-2-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.622419
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.75699973
• LogD (pH = 7.4): 1.3422561
• Log P: 1.5689411
• Molar Refractivity: 115.4741 cm^3
• Polarizability: 40.78565 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.85
• LOG S: -1.26
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5