3-fluoro-4-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyridine

• ChemBase ID: 573426
• Molecular Formular: C21H21FN4O2
• Molecular Mass: 380.4154432
• Monoisotopic Mass: 380.16485415
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2c(F)cncc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1ccncc1F
• InChI: InChI=1S/C21H21FN4O2/c1-28-16-4-2-3-15(11-16)18-12-24-25-20(18)14-6-9-26(10-7-14)21(27)17-5-8-23-13-19(17)22/h2-5,8,11-14H,6-7,9-10H2,1H3,(H,24,25)
• InChIKey: UGCBFDFCSCVAOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyridine
• IUPAC Traditional name: 3-fluoro-4-{4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}pyridine
• Synonyms: 3-fluoro-4-({4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.060724
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1031477
• LogD (pH = 7.4): 2.1032412
• Log P: 2.1032424
• Molar Refractivity: 105.0162 cm^3
• Polarizability: 40.26523 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.16
• LOG S: -2.96
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4