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

• ChemBase ID: 527428
• Molecular Formular: C26H30N4O3
• Molecular Mass: 446.5414
• Monoisotopic Mass: 446.23179084
• SMILES: C(=O)(NCC(Oc1cnccc1)C)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C26H30N4O3/c1-20(32-25-6-4-13-27-18-25)17-29-26(31)21-7-9-23(10-8-21)33-24-11-15-30(16-12-24)19-22-5-2-3-14-28-22/h2-10,13-14,18,20,24H,11-12,15-17,19H2,1H3,(H,29,31)
• InChIKey: GAEOEPXFVHFRSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0283785
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6177163
• LogD (pH = 7.4): 2.1497567
• Log P: 2.3479218
• Molar Refractivity: 126.695 cm^3
• Polarizability: 49.273476 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.72
• LOG S: -4.89
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 9