N-(1-cyclopentyl-1H-pyrazol-5-yl)-4-(2-methoxyphenoxy)piperidine-1-carboxamide

• ChemBase ID: 446439
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1(NC(=O)N2CCC(Oc3c(OC)cccc3)CC2)n(ncc1)C1CCCC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)Nc1ccnn1C1CCCC1
• InChI: InChI=1S/C21H28N4O3/c1-27-18-8-4-5-9-19(18)28-17-11-14-24(15-12-17)21(26)23-20-10-13-22-25(20)16-6-2-3-7-16/h4-5,8-10,13,16-17H,2-3,6-7,11-12,14-15H2,1H3,(H,23,26)
• InChIKey: SCNIVHGEMVSRCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cyclopentyl-1H-pyrazol-5-yl)-4-(2-methoxyphenoxy)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-cyclopentylpyrazol-3-yl)-4-(2-methoxyphenoxy)piperidine-1-carboxamide
• Synonyms: N-(1-cyclopentyl-1H-pyrazol-5-yl)-4-(2-methoxyphenoxy)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.215926
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6910937
• LogD (pH = 7.4): 2.6911542
• Log P: 2.6911557
• Molar Refractivity: 118.4084 cm^3
• Polarizability: 40.994053 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.04
• LOG S: -4.6
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5