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

• ChemBase ID: 665235
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)NCc2sccc2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)NCc1cccs1)C(=O)O
• InChI: InChI=1S/C16H20N4O3S/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: IUQATMKLWIQDSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2456474
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.123324804
• LogD (pH = 7.4): -1.6021113
• Log P: 1.4018432
• Molar Refractivity: 100.9252 cm^3
• Polarizability: 34.106033 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: 1.54
• LOG S: -3.06
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4