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

• ChemBase ID: 356073
• Molecular Formular: C24H33N3O3
• Molecular Mass: 411.53712
• Monoisotopic Mass: 411.25219193
• SMILES: C(=O)(c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1)NCCCOC(C)C
• Canonical SMILES: CC(OCCCNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C24H33N3O3/c1-19(2)29-17-5-14-26-24(28)20-7-9-22(10-8-20)30-23-11-15-27(16-12-23)18-21-6-3-4-13-25-21/h3-4,6-10,13,19,23H,5,11-12,14-18H2,1-2H3,(H,26,28)
• InChIKey: INXKZBICKQLOLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.063175
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6288872
• LogD (pH = 7.4): 2.094088
• Log P: 2.2913368
• Molar Refractivity: 118.9572 cm^3
• Polarizability: 46.116547 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.62
• LOG S: -4.97
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 9