1-(1-methyl-1H-pyrrol-2-yl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethane-1,2-dione

• ChemBase ID: 842551
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: C(=O)(C(=O)N1CCC(CC1)OCc1cnccc1)c1n(ccc1)C
• Canonical SMILES: O=C(C(=O)c1cccn1C)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C18H21N3O3/c1-20-9-3-5-16(20)17(22)18(23)21-10-6-15(7-11-21)24-13-14-4-2-8-19-12-14/h2-5,8-9,12,15H,6-7,10-11,13H2,1H3
• InChIKey: VCKGBWKBJADAJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-pyrrol-2-yl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethane-1,2-dione
• IUPAC Traditional name: 1-(1-methylpyrrol-2-yl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethane-1,2-dione
• Synonyms: 1-(1-methyl-1H-pyrrol-2-yl)-2-oxo-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.76229596
• LogD (pH = 7.4): 0.8216197
• Log P: 0.8224451
• Molar Refractivity: 90.3355 cm^3
• Polarizability: 34.45977 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.27
• LOG S: -1.37
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 5