1-[(furan-2-ylmethyl)carbamoyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 668536
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)NCc2occc2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)NCc1ccco1)C(=O)O
• InChI: InChI=1S/C16H20N4O4/c1-12-9-18-20(11-12)16(14(21)22)4-6-19(7-5-16)15(23)17-10-13-3-2-8-24-13/h2-3,8-9,11H,4-7,10H2,1H3,(H,17,23)(H,21,22)
• InChIKey: HVOVAQOKHHHUEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(furan-2-ylmethyl)carbamoyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(furan-2-ylmethyl)carbamoyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-{[(2-furylmethyl)amino]carbonyl}-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0723596
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8952816
• LogD (pH = 7.4): -2.5695813
• Log P: 0.54920846
• Molar Refractivity: 96.4262 cm^3
• Polarizability: 32.330944 Å^3
• Polar Surface Area: 100.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.02
• LOG S: -2.5
• Polar Surface Area: 100.6 Å^2
• Rotatable Bonds: 4