N-ethyl-N-(oxolan-2-ylmethyl)-4-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 335835
• Molecular Formular: C25H31N3O4
• Molecular Mass: 437.53134
• Monoisotopic Mass: 437.23145649
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N(CC2OCCC2)CC)cc1)c1cnccc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)c1cccnc1)CC1CCCO1
• InChI: InChI=1S/C25H31N3O4/c1-2-27(18-23-6-4-16-31-23)24(29)19-7-9-21(10-8-19)32-22-11-14-28(15-12-22)25(30)20-5-3-13-26-17-20/h3,5,7-10,13,17,22-23H,2,4,6,11-12,14-16,18H2,1H3
• InChIKey: RUQRXOHAZDDRRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-(oxolan-2-ylmethyl)-4-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-ethyl-N-(oxolan-2-ylmethyl)-4-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-ethyl-4-{[1-(3-pyridinylcarbonyl)-4-piperidinyl]oxy}-N-(tetrahydro-2-furanylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7742207
• LogD (pH = 7.4): 1.7791038
• Log P: 1.7791665
• Molar Refractivity: 122.6322 cm^3
• Polarizability: 46.71146 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.6
• LOG S: -4.18
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 6