1-[3-(piperidin-1-yl)azetidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 500789
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CC(N2CCCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C21H29N3O/c1-14-7-8-15(2)21-20(14)18(16(3)22-21)11-19(25)24-12-17(13-24)23-9-5-4-6-10-23/h7-8,17,22H,4-6,9-13H2,1-3H3
• InChIKey: VFOVETMBDMBAMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(piperidin-1-yl)azetidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(piperidin-1-yl)azetidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• Synonyms: 2,4,7-trimethyl-3-{2-oxo-2-[3-(1-piperidinyl)-1-azetidinyl]ethyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.964771
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0538886
• LogD (pH = 7.4): 2.7853734
• Log P: 3.3338225
• Molar Refractivity: 103.1621 cm^3
• Polarizability: 40.54807 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.56
• LOG S: -4.72
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3