N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide

• ChemBase ID: 663945
• Molecular Formular: C21H27FN4O2
• Molecular Mass: 386.4630832
• Monoisotopic Mass: 386.21180434
• SMILES: c1(NC(=O)N2CCC(CC2)(c2ccc(cc2)F)O)n(ncc1C)C1CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)C(=O)Nc1c(C)cnn1C1CCCC1
• InChI: InChI=1S/C21H27FN4O2/c1-15-14-23-26(18-4-2-3-5-18)19(15)24-20(27)25-12-10-21(28,11-13-25)16-6-8-17(22)9-7-16/h6-9,14,18,28H,2-5,10-13H2,1H3,(H,24,27)
• InChIKey: XZLGQCJFHVJLPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide
• IUPAC Traditional name: N-(2-cyclopentyl-4-methylpyrazol-3-yl)-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide
• Synonyms: N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.55427
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8189886
• LogD (pH = 7.4): 2.8190396
• Log P: 2.8190405
• Molar Refractivity: 117.4451 cm^3
• Polarizability: 39.855324 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.88
• LOG S: -4.48
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 3