1-(2,2-dimethylpropyl)-3-hydroxy-3-[({[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amino)methyl]piperidin-2-one

• ChemBase ID: 556926
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(O)CNCc1ccc(n2ncnc2)cc1
• Canonical SMILES: CC(CN1CCCC(C1=O)(O)CNCc1ccc(cc1)n1ncnc1)(C)C
• InChI: InChI=1S/C20H29N5O2/c1-19(2,3)13-24-10-4-9-20(27,18(24)26)12-21-11-16-5-7-17(8-6-16)25-15-22-14-23-25/h5-8,14-15,21,27H,4,9-13H2,1-3H3
• InChIKey: PARFEOOMTFGDEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethylpropyl)-3-hydroxy-3-[({[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amino)methyl]piperidin-2-one
• IUPAC Traditional name: 1-(2,2-dimethylpropyl)-3-hydroxy-3-[({[4-(1,2,4-triazol-1-yl)phenyl]methyl}amino)methyl]piperidin-2-one
• Synonyms: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({[4-(1H-1,2,4-triazol-1-yl)benzyl]amino}methyl)-2-piperidinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 2
• Log P: 2.91
• LOG S: -3.45

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.452276
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2463088
• LogD (pH = 7.4): 0.35582528
• Log P: 1.6752
• Molar Refractivity: 106.2276 cm^3
• Polarizability: 41.240993 Å^3
• Polar Surface Area: 83.28 Å^2