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

• ChemBase ID: 565856
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)NCc2sccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1ccnc1C)NCc1cccs1
• InChI: InChI=1S/C16H20N4O3S/c1-12-17-6-9-20(12)16(14(21)22)4-7-19(8-5-16)15(23)18-11-13-3-2-10-24-13/h2-3,6,9-10H,4-5,7-8,11H2,1H3,(H,18,23)(H,21,22)
• InChIKey: GBSZMPCKMFHLNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2225122
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.598611
• LogD (pH = 7.4): -0.952091
• Log P: -0.62217116
• Molar Refractivity: 89.2728 cm^3
• Polarizability: 34.111454 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: 0.78
• LOG S: -2.41
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4