1-[(cyclohexylmethyl)carbamoyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 374621
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)NCC2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1ncc(c1)C)NCC1CCCCC1
• InChI: InChI=1S/C18H28N4O3/c1-14-11-20-22(13-14)18(16(23)24)7-9-21(10-8-18)17(25)19-12-15-5-3-2-4-6-15/h11,13,15H,2-10,12H2,1H3,(H,19,25)(H,23,24)
• InChIKey: ZOVMXSJSRUVDLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 1.7681763
• Molar Refractivity: 105.1677 cm^3
• Polarizability: 36.12673 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.705291
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07475219
• LogD (pH = 7.4): -1.428801

供应商提供(Chembridge)

• Log P: 3.0
• LOG S: -4.3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2