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

• ChemBase ID: 564323
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: n1c([nH]cc1)CN1CCC(Oc2cc(C(=O)NCc3ncccc3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)Cc1ncc[nH]1)NCc1ccccn1
• InChI: InChI=1S/C22H25N5O2/c28-22(26-15-18-5-1-2-9-23-18)17-4-3-6-20(14-17)29-19-7-12-27(13-8-19)16-21-24-10-11-25-21/h1-6,9-11,14,19H,7-8,12-13,15-16H2,(H,24,25)(H,26,28)
• InChIKey: QOANBGBLUBLSKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.611913
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.034279905
• LogD (pH = 7.4): 1.0966661
• Log P: 1.1841391
• Molar Refractivity: 110.7753 cm^3
• Polarizability: 42.62467 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: -4.12
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 7