3-{[(2,1,3-benzoxadiazol-5-ylmethyl)amino]methyl}-1-(cyclohexylmethyl)-3-hydroxypiperidin-2-one

• ChemBase ID: 773367
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: C1(=O)N(CC2CCCCC2)CCCC1(O)CNCc1cc2c(non2)cc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ccc2c(c1)non2)CC1CCCCC1
• InChI: InChI=1S/C20H28N4O3/c25-19-20(26,9-4-10-24(19)13-15-5-2-1-3-6-15)14-21-12-16-7-8-17-18(11-16)23-27-22-17/h7-8,11,15,21,26H,1-6,9-10,12-14H2
• InChIKey: LTVAYZPTRDGCFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2,1,3-benzoxadiazol-5-ylmethyl)amino]methyl}-1-(cyclohexylmethyl)-3-hydroxypiperidin-2-one
• IUPAC Traditional name: 3-{[(2,1,3-benzoxadiazol-5-ylmethyl)amino]methyl}-1-(cyclohexylmethyl)-3-hydroxypiperidin-2-one
• Synonyms: 3-{[(2,1,3-benzoxadiazol-5-ylmethyl)amino]methyl}-1-(cyclohexylmethyl)-3-hydroxy-2-piperidinone

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.95470524
• Log P: 2.117903
• Molar Refractivity: 102.3713 cm^3
• Polarizability: 40.647655 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.451909
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7082929

供应商提供(Chembridge)

• Log P: 3.6
• LOG S: -3.48
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 2