3-({[1-(2,3-dihydro-1H-indene-5-carbonyl)piperidin-4-yl]oxy}methyl)pyridine

• ChemBase ID: 450291
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)c1cc2c(cc1)CCC2
• Canonical SMILES: O=C(c1ccc2c(c1)CCC2)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C21H24N2O2/c24-21(19-7-6-17-4-1-5-18(17)13-19)23-11-8-20(9-12-23)25-15-16-3-2-10-22-14-16/h2-3,6-7,10,13-14,20H,1,4-5,8-9,11-12,15H2
• InChIKey: SCNKJXGLRJCUGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(2,3-dihydro-1H-indene-5-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• IUPAC Traditional name: 3-({[1-(2,3-dihydro-1H-indene-5-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• Synonyms: 3-({[1-(2,3-dihydro-1H-inden-5-ylcarbonyl)-4-piperidinyl]oxy}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6867611
• LogD (pH = 7.4): 2.7460852
• Log P: 2.7469106
• Molar Refractivity: 98.7422 cm^3
• Polarizability: 37.5018 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.3
• LOG S: -2.32
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4