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

• ChemBase ID: 720314
• Molecular Formular: C21H33N5O2
• Molecular Mass: 387.51902
• Monoisotopic Mass: 387.26342532
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NCCCN(C)C)cc1
• Canonical SMILES: CN(CCCNc1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O)C
• InChI: InChI=1S/C21H33N5O2/c1-24(2)11-4-10-22-19-7-6-18(15-23-19)21(28)25-13-8-17(9-14-25)16-26-12-3-5-20(26)27/h6-7,15,17H,3-5,8-14,16H2,1-2H3,(H,22,23)
• InChIKey: GCONBOAPKBQZKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3426535
• LogD (pH = 7.4): -1.8500295
• Log P: 0.1407099
• Molar Refractivity: 113.6003 cm^3
• Polarizability: 42.30969 Å^3
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.37
• LOG S: -2.34
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 8