methyl N-{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}carbamate

• ChemBase ID: 865641
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: N1(C(=O)CNC(=O)OC)CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: COC(=O)NCC(=O)N1CCC(CC1)Oc1cccc(c1)C
• InChI: InChI=1S/C16H22N2O4/c1-12-4-3-5-14(10-12)22-13-6-8-18(9-7-13)15(19)11-17-16(20)21-2/h3-5,10,13H,6-9,11H2,1-2H3,(H,17,20)
• InChIKey: ORRSUOIVBLMGQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}carbamate
• IUPAC Traditional name: methyl N-{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}carbamate
• Synonyms: methyl {2-[4-(3-methylphenoxy)-1-piperidinyl]-2-oxoethyl}carbamate (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.389111
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0967042
• LogD (pH = 7.4): 1.0967039
• Log P: 1.0967042
• Molar Refractivity: 81.7118 cm^3
• Polarizability: 31.757412 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.19
• LOG S: -3.31
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5