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

• ChemBase ID: 581759
• Molecular Formular: C23H27N5O2
• Molecular Mass: 405.49278
• Monoisotopic Mass: 405.21647513
• SMILES: c1(C(=O)NCCn2cncc2)c(OC2CCN(Cc3ncccc3)CC2)cccc1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1ccccn1)NCCn1cncc1
• InChI: InChI=1S/C23H27N5O2/c29-23(26-12-16-28-15-11-24-18-28)21-6-1-2-7-22(21)30-20-8-13-27(14-9-20)17-19-5-3-4-10-25-19/h1-7,10-11,15,18,20H,8-9,12-14,16-17H2,(H,26,29)
• InChIKey: GTVZCZJUFVLYRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1163645
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7289095
• LogD (pH = 7.4): 1.1666615
• Log P: 1.4118966
• Molar Refractivity: 115.8214 cm^3
• Polarizability: 44.469048 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.3
• LOG S: -4.43
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8