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

• ChemBase ID: 646863
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)NCc2sccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cccn1)NCc1cccs1
• InChI: InChI=1S/C15H18N4O3S/c20-13(21)15(19-7-2-6-17-19)4-8-18(9-5-15)14(22)16-11-12-3-1-10-23-12/h1-3,6-7,10H,4-5,8-9,11H2,(H,16,22)(H,20,21)
• InChIKey: NZVVNWAEIRIPKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.158526
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4736386
• LogD (pH = 7.4): -2.1755028
• Log P: 0.88842183
• Molar Refractivity: 95.884 cm^3
• Polarizability: 32.353138 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.08
• LOG S: -2.56
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4