1-(2-methylfuran-3-carbonyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase ID: 543173
• Molecular Formular: C18H19NO5
• Molecular Mass: 329.34716
• Monoisotopic Mass: 329.12632271
• SMILES: c1(C(=O)N2CCC(C(=O)O)(CC2)Oc2ccccc2)c(occ1)C
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ccoc1C)Oc1ccccc1
• InChI: InChI=1S/C18H19NO5/c1-13-15(7-12-23-13)16(20)19-10-8-18(9-11-19,17(21)22)24-14-5-3-2-4-6-14/h2-7,12H,8-11H2,1H3,(H,21,22)
• InChIKey: HSWDVDAMYUTPDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylfuran-3-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-methylfuran-3-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• Synonyms: 1-(2-methyl-3-furoyl)-4-phenoxypiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9100087
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37333485
• LogD (pH = 7.4): -1.239006
• Log P: 1.9693867
• Molar Refractivity: 86.7015 cm^3
• Polarizability: 32.960102 Å^3
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.35
• LOG S: -3.61
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 4