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

• ChemBase ID: 697352
• Molecular Formular: C23H29FN4O2
• Molecular Mass: 412.5003632
• Monoisotopic Mass: 412.22745441
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCC2CCCC2)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)CCC1CCCC1
• InChI: InChI=1S/C23H29FN4O2/c24-19-7-3-6-18(16-19)23(30)26-21-10-13-25-28(21)20-11-14-27(15-12-20)22(29)9-8-17-4-1-2-5-17/h3,6-7,10,13,16-17,20H,1-2,4-5,8-9,11-12,14-15H2,(H,26,30)
• InChIKey: MLVYSOSZJKDKQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.07117
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.280717
• LogD (pH = 7.4): 3.280786
• Log P: 3.2807877
• Molar Refractivity: 125.4642 cm^3
• Polarizability: 43.11682 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -6.44
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6