methyl 2-{[1-(furan-2-ylmethyl)piperidin-3-yl]formamido}-2-methylpropanoate

• ChemBase ID: 621373
• Molecular Formular: C16H24N2O4
• Molecular Mass: 308.37276
• Monoisotopic Mass: 308.17360726
• SMILES: C(=O)(NC(C(=O)OC)(C)C)C1CN(Cc2occc2)CCC1
• Canonical SMILES: COC(=O)C(NC(=O)C1CCCN(C1)Cc1ccco1)(C)C
• InChI: InChI=1S/C16H24N2O4/c1-16(2,15(20)21-3)17-14(19)12-6-4-8-18(10-12)11-13-7-5-9-22-13/h5,7,9,12H,4,6,8,10-11H2,1-3H3,(H,17,19)
• InChIKey: TVSKUXWCJQEYEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[1-(furan-2-ylmethyl)piperidin-3-yl]formamido}-2-methylpropanoate
• IUPAC Traditional name: methyl 2-{[1-(furan-2-ylmethyl)piperidin-3-yl]formamido}-2-methylpropanoate
• Synonyms: methyl 2-({[1-(2-furylmethyl)piperidin-3-yl]carbonyl}amino)-2-methylpropanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.0265255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6161528
• LogD (pH = 7.4): 0.13771603
• Log P: 1.2460483
• Molar Refractivity: 81.9993 cm^3
• Polarizability: 32.094685 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.37
• LOG S: -3.47
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 6