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

• ChemBase ID: 669417
• Molecular Formular: C21H33N5O2
• Molecular Mass: 387.51902
• Monoisotopic Mass: 387.26342532
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(N(CCN(C)C)C)cc1
• Canonical SMILES: CN(CCN(c1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O)C)C
• InChI: InChI=1S/C21H33N5O2/c1-23(2)13-14-24(3)19-7-6-18(15-22-19)21(28)25-11-8-17(9-12-25)16-26-10-4-5-20(26)27/h6-7,15,17H,4-5,8-14,16H2,1-3H3
• InChIKey: LJPBKYIFUGCTRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.3358626
• LogD (pH = 7.4): -0.6298812
• Log P: 0.7160159
• Molar Refractivity: 112.9697 cm^3
• Polarizability: 42.30912 Å^3
• Polar Surface Area: 59.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.25
• LOG S: -3.12
• Polar Surface Area: 59.99 Å^2
• Rotatable Bonds: 7