N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 340391
• Molecular Formular: C23H27N5O2
• Molecular Mass: 405.49278
• Monoisotopic Mass: 405.21647513
• SMILES: c1(C(=O)NCc2nc(c[nH]2)C)c(OC2CCN(Cc3ncccc3)CC2)cccc1
• Canonical SMILES: Cc1c[nH]c(n1)CNC(=O)c1ccccc1OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C23H27N5O2/c1-17-14-25-22(27-17)15-26-23(29)20-7-2-3-8-21(20)30-19-9-12-28(13-10-19)16-18-6-4-5-11-24-18/h2-8,11,14,19H,9-10,12-13,15-16H2,1H3,(H,25,27)(H,26,29)
• InChIKey: ZOSVJOWVBOKNFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.726736
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9255491
• LogD (pH = 7.4): 1.1182718
• Log P: 1.3155093
• Molar Refractivity: 115.3668 cm^3
• Polarizability: 44.3918 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.41
• LOG S: -4.64
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 7