2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(piperidine-1-carbonyl)pyridine

• ChemBase ID: 563357
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c1(C(=O)N2CCCCC2)c(N2CCC(c3c(cn[nH]3)CC)CC2)nccc1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)c1ncccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C21H29N5O/c1-2-16-15-23-24-19(16)17-8-13-25(14-9-17)20-18(7-6-10-22-20)21(27)26-11-4-3-5-12-26/h6-7,10,15,17H,2-5,8-9,11-14H2,1H3,(H,23,24)
• InChIKey: XSILQSILRLVENE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(piperidine-1-carbonyl)pyridine
• IUPAC Traditional name: 2-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-3-(piperidine-1-carbonyl)pyridine
• Synonyms: 2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(piperidin-1-ylcarbonyl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.499607
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8384352
• LogD (pH = 7.4): 2.9796839
• Log P: 2.981844
• Molar Refractivity: 109.7267 cm^3
• Polarizability: 40.290688 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.98
• LOG S: -3.57
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4