1-({1-[6-(piperazin-1-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one

• ChemBase ID: 482372
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(N2CCNCC2)cc1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1ccc(nc1)N1CCNCC1
• InChI: InChI=1S/C20H29N5O2/c26-19-2-1-9-25(19)15-16-5-10-24(11-6-16)20(27)17-3-4-18(22-14-17)23-12-7-21-8-13-23/h3-4,14,16,21H,1-2,5-13,15H2
• InChIKey: GRBSXLQFNUABKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[6-(piperazin-1-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-({1-[6-(piperazin-1-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• Synonyms: 1-({1-[(6-piperazin-1-ylpyridin-3-yl)carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7930386
• LogD (pH = 7.4): -1.2168965
• Log P: 0.16144302
• Molar Refractivity: 105.706 cm^3
• Polarizability: 39.747223 Å^3
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.81
• LOG S: -2.53
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 4