methyl 5-({2-[2-(pyridin-2-yl)piperidin-1-yl]acetamido}methyl)furan-2-carboxylate

• ChemBase ID: 597764
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: N1(C(c2ncccc2)CCCC1)CC(=O)NCc1oc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(o1)CNC(=O)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C19H23N3O4/c1-25-19(24)17-9-8-14(26-17)12-21-18(23)13-22-11-5-3-7-16(22)15-6-2-4-10-20-15/h2,4,6,8-10,16H,3,5,7,11-13H2,1H3,(H,21,23)
• InChIKey: DDSZMHLEGDVYJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-({2-[2-(pyridin-2-yl)piperidin-1-yl]acetamido}methyl)furan-2-carboxylate
• IUPAC Traditional name: methyl 5-({2-[2-(pyridin-2-yl)piperidin-1-yl]acetamido}methyl)furan-2-carboxylate
• Synonyms: methyl 5-[({[2-(2-pyridinyl)-1-piperidinyl]acetyl}amino)methyl]-2-furoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.894999
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8509374
• LogD (pH = 7.4): 1.4279947
• Log P: 1.4436791
• Molar Refractivity: 95.5187 cm^3
• Polarizability: 37.079597 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.06
• LOG S: -1.41
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 7