1-(cyclohexylmethyl)-3-hydroxy-3-{[(1H-indol-4-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase ID: 488770
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: C1(=O)N(CC2CCCCC2)CCCC1(O)CNCc1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1cccc2c1cc[nH]2)CC1CCCCC1
• InChI: InChI=1S/C22H31N3O2/c26-21-22(27,11-5-13-25(21)15-17-6-2-1-3-7-17)16-23-14-18-8-4-9-20-19(18)10-12-24-20/h4,8-10,12,17,23-24,27H,1-3,5-7,11,13-16H2
• InChIKey: RPIBFGJSIBICPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-3-hydroxy-3-{[(1H-indol-4-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC Traditional name: 1-(cyclohexylmethyl)-3-hydroxy-3-{[(1H-indol-4-ylmethyl)amino]methyl}piperidin-2-one
• Synonyms: 1-(cyclohexylmethyl)-3-hydroxy-3-{[(1H-indol-4-ylmethyl)amino]methyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4533615
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.16770744
• LogD (pH = 7.4): 1.309376
• Log P: 2.8666425
• Molar Refractivity: 107.381 cm^3
• Polarizability: 43.224125 Å^3
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.97
• LOG S: -4.45
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 6