methyl N-{2-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-oxoethyl}carbamate

• ChemBase ID: 567678
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(C(=O)CNC(=O)OC)CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: COC(=O)NCC(=O)N1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C17H24N2O4/c1-23-17(22)18-12-16(21)19-9-7-14(8-10-19)15(20)11-13-5-3-2-4-6-13/h2-6,14-15,20H,7-12H2,1H3,(H,18,22)
• InChIKey: JWHFTUMKMWFKMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-{2-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-oxoethyl}carbamate
• IUPAC Traditional name: methyl N-{2-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-oxoethyl}carbamate
• Synonyms: methyl {2-[4-(1-hydroxy-2-phenylethyl)-1-piperidinyl]-2-oxoethyl}carbamate (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5515785
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7826334
• LogD (pH = 7.4): 0.7826332
• Log P: 0.7826334
• Molar Refractivity: 86.2665 cm^3
• Polarizability: 33.535297 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.26
• LOG S: -2.61
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6