3-({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase ID: 855366
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCc1nnc(o1)CC
• Canonical SMILES: CCc1nnc(o1)CNCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H30N4O3/c1-4-18-23-24-19(28-18)12-22-14-21(27)10-5-11-25(20(21)26)13-16-6-8-17(9-7-16)15(2)3/h6-9,15,22,27H,4-5,10-14H2,1-3H3
• InChIKey: BOHJSOICIXWKBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC Traditional name: 3-({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-3-hydroxy-1-[(4-isopropylphenyl)methyl]piperidin-2-one
• Synonyms: 3-({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-3-hydroxy-1-(4-isopropylbenzyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.449336
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.60608375
• LogD (pH = 7.4): 1.4651883
• Log P: 1.5012861
• Molar Refractivity: 108.6731 cm^3
• Polarizability: 41.447216 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.18
• LOG S: -3.88
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 8