1-(cyclohexylmethyl)-3-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]piperidin-2-one

• ChemBase ID: 653470
• Molecular Formular: C18H32N2O3
• Molecular Mass: 324.45828
• Monoisotopic Mass: 324.24129289
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN1CCC(CC1)O)O
• Canonical SMILES: OC1CCN(CC1)CC1(O)CCCN(C1=O)CC1CCCCC1
• InChI: InChI=1S/C18H32N2O3/c21-16-7-11-19(12-8-16)14-18(23)9-4-10-20(17(18)22)13-15-5-2-1-3-6-15/h15-16,21,23H,1-14H2
• InChIKey: HMWYWIMJDQLPTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-3-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]piperidin-2-one
• IUPAC Traditional name: 1-(cyclohexylmethyl)-3-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]piperidin-2-one
• Synonyms: 1-(cyclohexylmethyl)-3-hydroxy-3-[(4-hydroxy-1-piperidinyl)methyl]-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4147959
• LogD (pH = 7.4): -0.7863962
• Log P: 0.7445148
• Molar Refractivity: 90.7009 cm^3
• Polarizability: 35.676945 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.48
• LOG S: -1.86
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 4