N-(but-2-yn-1-yl)-N-(furan-2-ylmethyl)-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 583428
• Molecular Formular: C27H29N3O3
• Molecular Mass: 443.53746
• Monoisotopic Mass: 443.2208918
• SMILES: C(=O)(N(Cc1occc1)CC#CC)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: CC#CCN(C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)Cc1ccco1
• InChI: InChI=1S/C27H29N3O3/c1-2-3-16-30(21-26-8-6-19-32-26)27(31)22-9-11-24(12-10-22)33-25-13-17-29(18-14-25)20-23-7-4-5-15-28-23/h4-12,15,19,25H,13-14,16-18,20-21H2,1H3
• InChIKey: IIFADTKBENDQTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(but-2-yn-1-yl)-N-(furan-2-ylmethyl)-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-(but-2-yn-1-yl)-N-(furan-2-ylmethyl)-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-2-butyn-1-yl-N-(2-furylmethyl)-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9167227
• LogD (pH = 7.4): 3.3811188
• Log P: 3.5778785
• Molar Refractivity: 128.8621 cm^3
• Polarizability: 48.940823 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.67
• LOG S: -4.85
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 9