4-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 594710
• Molecular Formular: C23H27N5O2
• Molecular Mass: 405.49278
• Monoisotopic Mass: 405.21647513
• SMILES: c1(c(nc[nH]1)C)CN1CCC(Oc2ccc(C(=O)NCc3ncccc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1[nH]cnc1C)NCc1ccccn1
• InChI: InChI=1S/C23H27N5O2/c1-17-22(27-16-26-17)15-28-12-9-21(10-13-28)30-20-7-5-18(6-8-20)23(29)25-14-19-4-2-3-11-24-19/h2-8,11,16,21H,9-10,12-15H2,1H3,(H,25,29)(H,26,27)
• InChIKey: XEMCVIJKCWIBGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: 4-({1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: 4-({1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-piperidinyl}oxy)-N-(2-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.99718
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1067636
• LogD (pH = 7.4): 0.68299615
• Log P: 1.162344
• Molar Refractivity: 115.9173 cm^3
• Polarizability: 44.388416 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: 1.43
• LOG S: -4.65
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 7