3-{1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-2-yl}pyridine

• ChemBase ID: 619822
• Molecular Formular: C21H21FN4O2
• Molecular Mass: 380.4154432
• Monoisotopic Mass: 380.16485415
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)n[nH]c(c1)COc1c(F)cccc1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C21H21FN4O2/c22-17-7-1-2-9-20(17)28-14-16-12-18(25-24-16)21(27)26-11-4-3-8-19(26)15-6-5-10-23-13-15/h1-2,5-7,9-10,12-13,19H,3-4,8,11,14H2,(H,24,25)
• InChIKey: GHJSMQAXFVHJNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-2-yl}pyridine
• IUPAC Traditional name: 3-{1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-2-yl}pyridine
• Synonyms: 3-[1-({5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-2-piperidinyl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.073871
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.939113
• LogD (pH = 7.4): 3.0058615
• Log P: 3.0077114
• Molar Refractivity: 103.6828 cm^3
• Polarizability: 38.942284 Å^3
• Polar Surface Area: 71.11 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: 2.99
• LOG S: -5.57
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5