N-(2,3-dihydro-1H-inden-5-yl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

• ChemBase ID: 682630
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)Nc1cc2c(cc1)CCC2
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C21H25N3O2/c25-21(23-19-7-6-17-4-1-5-18(17)13-19)24-11-8-20(9-12-24)26-15-16-3-2-10-22-14-16/h2-3,6-7,10,13-14,20H,1,4-5,8-9,11-12,15H2,(H,23,25)
• InChIKey: YOKSXHZTINTABO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-5-yl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-5-yl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• Synonyms: N-(2,3-dihydro-1H-inden-5-yl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.746246
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7402859
• LogD (pH = 7.4): 2.7996097
• Log P: 2.800435
• Molar Refractivity: 103.2035 cm^3
• Polarizability: 38.843037 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.77
• LOG S: -2.83
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4