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

• ChemBase ID: 523123
• Molecular Formular: C25H33N3O3
• Molecular Mass: 423.54782
• Monoisotopic Mass: 423.25219193
• SMILES: C(=O)(N(CC1OCCC1)CC)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C25H33N3O3/c1-2-28(19-24-7-5-17-30-24)25(29)20-8-10-22(11-9-20)31-23-12-15-27(16-13-23)18-21-6-3-4-14-26-21/h3-4,6,8-11,14,23-24H,2,5,7,12-13,15-19H2,1H3
• InChIKey: XHHVFPIFKNSBSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8423672
• LogD (pH = 7.4): 2.3070867
• Log P: 2.5040426
• Molar Refractivity: 121.7809 cm^3
• Polarizability: 47.2291 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.58
• LOG S: -3.58
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 7