N-(2,3-dihydro-1H-inden-1-yl)-4-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 403680
• Molecular Formular: C27H27N3O3
• Molecular Mass: 441.52158
• Monoisotopic Mass: 441.20524174
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NC2c3c(CC2)cccc3)cc1)c1cnccc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)c1cccnc1)NC1CCc2c1cccc2
• InChI: InChI=1S/C27H27N3O3/c31-26(29-25-12-9-19-4-1-2-6-24(19)25)20-7-10-22(11-8-20)33-23-13-16-30(17-14-23)27(32)21-5-3-15-28-18-21/h1-8,10-11,15,18,23,25H,9,12-14,16-17H2,(H,29,31)
• InChIKey: COUMZJRNCIERHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-1-yl)-4-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-1-yl)-4-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-(2,3-dihydro-1H-inden-1-yl)-4-{[1-(3-pyridinylcarbonyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.120144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.043845
• LogD (pH = 7.4): 3.048728
• Log P: 3.0487907
• Molar Refractivity: 126.9256 cm^3
• Polarizability: 48.22761 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.82
• LOG S: -6.52
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5