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

• ChemBase ID: 461448
• Molecular Formular: C26H30N4O2
• Molecular Mass: 430.542
• Monoisotopic Mass: 430.23687622
• SMILES: C(=O)(NC(Cc1cnccc1)C)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)Cc1cccnc1
• InChI: InChI=1S/C26H30N4O2/c1-20(17-21-5-4-13-27-18-21)29-26(31)22-7-9-24(10-8-22)32-25-11-15-30(16-12-25)19-23-6-2-3-14-28-23/h2-10,13-14,18,20,25H,11-12,15-17,19H2,1H3,(H,29,31)
• InChIKey: VFNNUMFQZZHJKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.156175
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.964113
• LogD (pH = 7.4): 2.5184972
• Log P: 2.7170064
• Molar Refractivity: 125.5104 cm^3
• Polarizability: 48.599613 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.32
• LOG S: -4.79
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8