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

• ChemBase ID: 855665
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: N1(C2Cc3c(C2)cccc3)CC(N(C(=O)Cc2cn(cc2)C)C)CCC1
• Canonical SMILES: Cn1ccc(c1)CC(=O)N(C1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C22H29N3O/c1-23-11-9-17(15-23)12-22(26)24(2)20-8-5-10-25(16-20)21-13-18-6-3-4-7-19(18)14-21/h3-4,6-7,9,11,15,20-21H,5,8,10,12-14,16H2,1-2H3
• InChIKey: PGMYZSMAKKJKKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-2-(1-methyl-1H-pyrrol-3-yl)acetamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-2-(1-methylpyrrol-3-yl)acetamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-2-(1-methyl-1H-pyrrol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.025736952
• LogD (pH = 7.4): 1.5880852
• Log P: 3.1519628
• Molar Refractivity: 106.2144 cm^3
• Polarizability: 40.779716 Å^3
• Polar Surface Area: 28.48 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: 3.05
• LOG S: -4.08
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 4