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

• ChemBase ID: 562660
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: n1c(c[nH]c1)CN1CCC(Oc2ccc(C(=O)NCc3ncccc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1c[nH]cn1)NCc1ccccn1
• InChI: InChI=1S/C22H25N5O2/c28-22(25-14-18-3-1-2-10-24-18)17-4-6-20(7-5-17)29-21-8-11-27(12-9-21)15-19-13-23-16-26-19/h1-7,10,13,16,21H,8-9,11-12,14-15H2,(H,23,26)(H,25,28)
• InChIKey: ATOUGFYLCKLLKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.904204
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.35755765
• LogD (pH = 7.4): 0.9857394
• Log P: 1.1924446
• Molar Refractivity: 110.9261 cm^3
• Polarizability: 42.623264 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: 1.21
• LOG S: -3.93
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 7