1-[(3-cyanophenyl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase ID: 507262
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(CC1)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)C
• InChI: InChI=1S/C20H24N4O2/c1-15(2)18-6-9-24(22-18)20(19(25)26)7-10-23(11-8-20)14-17-5-3-4-16(12-17)13-21/h3-6,9,12,15H,7-8,10-11,14H2,1-2H3,(H,25,26)
• InChIKey: VSCLKHQZKDDZKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-cyanophenyl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(3-cyanophenyl)methyl]-4-(3-isopropylpyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(3-cyanobenzyl)-4-(3-isopropyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.167019
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.35793108
• LogD (pH = 7.4): 0.32965967
• Log P: 0.35826123
• Molar Refractivity: 110.664 cm^3
• Polarizability: 38.20083 Å^3
• Polar Surface Area: 82.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.68
• LOG S: -6.39
• Polar Surface Area: 82.15 Å^2
• Rotatable Bonds: 5