N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-(pyridin-2-yl)propanamide

• ChemBase ID: 561442
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NC(=O)CCc2ncccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)C1Cc2c(C1)cccc2)CCc1ccccn1
• InChI: InChI=1S/C22H27N3O/c26-22(11-10-19-8-3-4-12-23-19)24-20-9-5-13-25(16-20)21-14-17-6-1-2-7-18(17)15-21/h1-4,6-8,12,20-21H,5,9-11,13-16H2,(H,24,26)
• InChIKey: YLXWTTHLJSYMPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-(pyridin-2-yl)propanamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-(pyridin-2-yl)propanamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-3-(2-pyridinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.661404
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.38690573
• LogD (pH = 7.4): 1.3450803
• Log P: 2.7255387
• Molar Refractivity: 103.6825 cm^3
• Polarizability: 40.41552 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.47
• LOG S: -4.36
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5