3-chloro-5-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]pyridine

• ChemBase ID: 330597
• Molecular Formular: C14H15ClN4O
• Molecular Mass: 290.7481
• Monoisotopic Mass: 290.0934388
• SMILES: N1(C(=O)c2cc(Cl)cnc2)CC(c2[nH]ncc2)CCC1
• Canonical SMILES: Clc1cncc(c1)C(=O)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C14H15ClN4O/c15-12-6-11(7-16-8-12)14(20)19-5-1-2-10(9-19)13-3-4-17-18-13/h3-4,6-8,10H,1-2,5,9H2,(H,17,18)
• InChIKey: JEYKABZXHDZYOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 0.97
• LOG S: -2.15
• Polar Surface Area: 61.88 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.548873
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1163508
• LogD (pH = 7.4): 1.1165845
• Log P: 1.1165878
• Molar Refractivity: 77.9064 cm^3
• Polarizability: 29.06901 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2