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

• ChemBase ID: 712613
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(C(=O)CNC(=O)OC)CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: COC(=O)NCC(=O)N1CCCC(C1)COc1cccc(c1)C
• InChI: InChI=1S/C17H24N2O4/c1-13-5-3-7-15(9-13)23-12-14-6-4-8-19(11-14)16(20)10-18-17(21)22-2/h3,5,7,9,14H,4,6,8,10-12H2,1-2H3,(H,18,21)
• InChIKey: ASQYZARNVFGJRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.459144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5988618
• LogD (pH = 7.4): 1.5988615
• Log P: 1.5988618
• Molar Refractivity: 86.431 cm^3
• Polarizability: 33.592133 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.53
• LOG S: -3.7
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6