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

• ChemBase ID: 597348
• Molecular Formular: C25H31N3O4
• Molecular Mass: 437.53134
• Monoisotopic Mass: 437.23145649
• SMILES: C(=O)(c1c(OC2CCN(C(=O)c3cnccc3)CC2)cccc1)N(CC1OCCC1)CC
• Canonical SMILES: CCN(C(=O)c1ccccc1OC1CCN(CC1)C(=O)c1cccnc1)CC1CCCO1
• InChI: InChI=1S/C25H31N3O4/c1-2-27(18-21-8-6-16-31-21)25(30)22-9-3-4-10-23(22)32-20-11-14-28(15-12-20)24(29)19-7-5-13-26-17-19/h3-5,7,9-10,13,17,20-21H,2,6,8,11-12,14-16,18H2,1H3
• InChIKey: HNKNQVCKVLXJRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-(oxolan-2-ylmethyl)-2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-ethyl-N-(oxolan-2-ylmethyl)-2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-ethyl-2-{[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: 46.714134 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: -4.13
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 6