1-(2,2-dimethylpropyl)-3-hydroxy-3-[({2-[(4-methylpyridin-2-yl)amino]ethyl}amino)methyl]piperidin-2-one

• ChemBase ID: 606952
• Molecular Formular: C19H32N4O2
• Molecular Mass: 348.48298
• Monoisotopic Mass: 348.25252628
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(O)CNCCNc1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)NCCNCC1(O)CCCN(C1=O)CC(C)(C)C
• InChI: InChI=1S/C19H32N4O2/c1-15-6-8-21-16(12-15)22-10-9-20-13-19(25)7-5-11-23(17(19)24)14-18(2,3)4/h6,8,12,20,25H,5,7,9-11,13-14H2,1-4H3,(H,21,22)
• InChIKey: ZBPODLYWQBPXNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethylpropyl)-3-hydroxy-3-[({2-[(4-methylpyridin-2-yl)amino]ethyl}amino)methyl]piperidin-2-one
• IUPAC Traditional name: 1-(2,2-dimethylpropyl)-3-hydroxy-3-[({2-[(4-methylpyridin-2-yl)amino]ethyl}amino)methyl]piperidin-2-one
• Synonyms: 1-(2,2-dimethylpropyl)-3-hydroxy-3-[({2-[(4-methylpyridin-2-yl)amino]ethyl}amino)methyl]piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.452363
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4979755
• LogD (pH = 7.4): 0.5334479
• Log P: 1.7161336
• Molar Refractivity: 101.5598 cm^3
• Polarizability: 38.89933 Å^3
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.64
• LOG S: -3.14
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 8