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

• ChemBase ID: 369204
• Molecular Formular: C17H24N2O5
• Molecular Mass: 336.38286
• Monoisotopic Mass: 336.16852188
• SMILES: N1(C(=O)CNC(=O)OC)CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COC(=O)NCC(=O)N1CCCC(C1)COc1cccc(c1)OC
• InChI: InChI=1S/C17H24N2O5/c1-22-14-6-3-7-15(9-14)24-12-13-5-4-8-19(11-13)16(20)10-18-17(21)23-2/h3,6-7,9,13H,4-5,8,10-12H2,1-2H3,(H,18,21)
• InChIKey: HHRNCSFVZIZIQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.329949
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9277691
• LogD (pH = 7.4): 0.92776865
• Log P: 0.9277691
• Molar Refractivity: 87.853 cm^3
• Polarizability: 34.37335 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.87
• LOG S: -3.25
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7