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

• ChemBase ID: 404453
• Molecular Formular: C21H25N3OS
• Molecular Mass: 367.5077
• Monoisotopic Mass: 367.17183344
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NC(=O)CSc2ncccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)C1Cc2c(C1)cccc2)CSc1ccccn1
• InChI: InChI=1S/C21H25N3OS/c25-20(15-26-21-9-3-4-10-22-21)23-18-8-5-11-24(14-18)19-12-16-6-1-2-7-17(16)13-19/h1-4,6-7,9-10,18-19H,5,8,11-15H2,(H,23,25)
• InChIKey: OVAWJAJHZUQNGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.305738
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3901284
• LogD (pH = 7.4): 2.1606326
• Log P: 3.15863
• Molar Refractivity: 107.5023 cm^3
• Polarizability: 41.62922 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: 3.29
• LOG S: -4.53
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5