4-{5-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}pyridine

• ChemBase ID: 598552
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCCC2)cc(n[nH]1)c1ccncc1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C21H22N4O2/c1-27-17-6-4-5-16(13-17)20-7-2-3-12-25(20)21(26)19-14-18(23-24-19)15-8-10-22-11-9-15/h4-6,8-11,13-14,20H,2-3,7,12H2,1H3,(H,23,24)
• InChIKey: DMTYTEPRANEUSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.301114
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7787938
• LogD (pH = 7.4): 2.782362
• Log P: 2.7877617
• Molar Refractivity: 103.99 cm^3
• Polarizability: 40.61961 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: 1.34
• LOG S: -2.99
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4