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

• ChemBase ID: 361255
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: N1(C(=O)CNC(=O)OC)CC(c2c(C)cccc2)CCC1
• Canonical SMILES: COC(=O)NCC(=O)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C16H22N2O3/c1-12-6-3-4-8-14(12)13-7-5-9-18(11-13)15(19)10-17-16(20)21-2/h3-4,6,8,13H,5,7,9-11H2,1-2H3,(H,17,20)
• InChIKey: JIJCFNPAVNUNIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.864807
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.793636
• LogD (pH = 7.4): 1.7936358
• Log P: 1.793636
• Molar Refractivity: 80.4362 cm^3
• Polarizability: 31.055239 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.56
• LOG S: -3.5
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4