1-(2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)azocane

• ChemBase ID: 578399
• Molecular Formular: C25H33N3O2
• Molecular Mass: 407.54842
• Monoisotopic Mass: 407.25727731
• SMILES: C(=O)(c1c(OC2CCN(Cc3ncccc3)CC2)cccc1)N1CCCCCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1ccccn1)N1CCCCCCC1
• InChI: InChI=1S/C25H33N3O2/c29-25(28-16-8-2-1-3-9-17-28)23-11-4-5-12-24(23)30-22-13-18-27(19-14-22)20-21-10-6-7-15-26-21/h4-7,10-12,15,22H,1-3,8-9,13-14,16-20H2
• InChIKey: MFAWRKUNLYQOGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)azocane
• IUPAC Traditional name: 1-(2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)azocane
• Synonyms: 1-(2-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzoyl)azocane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8598526
• LogD (pH = 7.4): 3.2905748
• Log P: 3.4681492
• Molar Refractivity: 120.1216 cm^3
• Polarizability: 46.54567 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.49
• LOG S: -3.68
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5