1-(1-methyl-1H-pyrrol-2-yl)-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethane-1,2-dione

• ChemBase ID: 578319
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: C(=O)(C(=O)N1CCC(CN2CCCC2)CC1)c1n(ccc1)C
• Canonical SMILES: O=C(C(=O)c1cccn1C)N1CCC(CC1)CN1CCCC1
• InChI: InChI=1S/C17H25N3O2/c1-18-8-4-5-15(18)16(21)17(22)20-11-6-14(7-12-20)13-19-9-2-3-10-19/h4-5,8,14H,2-3,6-7,9-13H2,1H3
• InChIKey: MQASEJQLKMDHGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.1370616
• LogD (pH = 7.4): -0.8506992
• Log P: 1.2476627
• Molar Refractivity: 87.2144 cm^3
• Polarizability: 33.22836 Å^3
• Polar Surface Area: 45.55 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: 0.3
• LOG S: -2.98
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 4