1-(cyclobutylmethyl)-3-{[(cyclohexylmethyl)amino]methyl}-3-hydroxypiperidin-2-one

• ChemBase ID: 670902
• Molecular Formular: C18H32N2O2
• Molecular Mass: 308.45888
• Monoisotopic Mass: 308.24637827
• SMILES: C1(=O)N(CC2CCC2)CCCC1(O)CNCC1CCCCC1
• Canonical SMILES: O=C1N(CCCC1(O)CNCC1CCCCC1)CC1CCC1
• InChI: InChI=1S/C18H32N2O2/c21-17-18(22,14-19-12-15-6-2-1-3-7-15)10-5-11-20(17)13-16-8-4-9-16/h15-16,19,22H,1-14H2
• InChIKey: FUHAOARZTMDRAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.465911
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.931006
• LogD (pH = 7.4): -0.01347327
• Log P: 2.2685533
• Molar Refractivity: 88.2249 cm^3
• Polarizability: 35.0488 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.6
• LOG S: -3.56
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6