methyl 2-({2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}amino)acetate

• ChemBase ID: 394472
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: C(=O)(N1C(CCc2ccc(cc2)O)CCCC1)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)N1CCCCC1CCc1ccc(cc1)O
• InChI: InChI=1S/C17H24N2O4/c1-23-16(21)12-18-17(22)19-11-3-2-4-14(19)8-5-13-6-9-15(20)10-7-13/h6-7,9-10,14,20H,2-5,8,11-12H2,1H3,(H,18,22)
• InChIKey: OIDKESFWSKGORU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}amino)acetate
• IUPAC Traditional name: methyl 2-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonylamino}acetate
• Synonyms: methyl N-({2-[2-(4-hydroxyphenyl)ethyl]-1-piperidinyl}carbonyl)glycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5056
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9952998
• LogD (pH = 7.4): 1.9919701
• Log P: 1.9953426
• Molar Refractivity: 86.4481 cm^3
• Polarizability: 33.594814 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: 2.67
• LOG S: -3.24
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6