N-{1-[1-(3-cyclopentylpropyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-fluorobenzamide

• ChemBase ID: 753300
• Molecular Formular: C23H31FN4O
• Molecular Mass: 398.5168432
• Monoisotopic Mass: 398.24818985
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCC1CCCC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)CCCC1CCCC1
• InChI: InChI=1S/C23H31FN4O/c24-20-9-3-8-19(17-20)23(29)26-22-10-13-25-28(22)21-11-15-27(16-12-21)14-4-7-18-5-1-2-6-18/h3,8-10,13,17-18,21H,1-2,4-7,11-12,14-16H2,(H,26,29)
• InChIKey: GRRRQXJYQLNXCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(3-cyclopentylpropyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-fluorobenzamide
• IUPAC Traditional name: N-{2-[1-(3-cyclopentylpropyl)piperidin-4-yl]pyrazol-3-yl}-3-fluorobenzamide
• Synonyms: N-{1-[1-(3-cyclopentylpropyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.071269
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8705134
• LogD (pH = 7.4): 2.2191346
• Log P: 4.232688
• Molar Refractivity: 125.8387 cm^3
• Polarizability: 43.328304 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.38
• LOG S: -6.25
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7