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

• ChemBase ID: 519032
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN(Cc1nnc(o1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)Cc1nnc(o1)C
• InChI: InChI=1S/C21H30N4O3/c1-15(2)18-8-6-17(7-9-18)12-25-11-5-10-21(27,20(25)26)14-24(4)13-19-23-22-16(3)28-19/h6-9,15,27H,5,10-14H2,1-4H3
• InChIKey: ZGTGKYJOAURRKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.440909
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.15376015
• LogD (pH = 7.4): 1.0823815
• Log P: 1.1837983
• Molar Refractivity: 109.3409 cm^3
• Polarizability: 41.44755 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: 2.14
• LOG S: -3.85