3-{1-[4-(1H-pyrazol-1-yl)butan-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 790493
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: N1(CCC(CC1)CCC(=O)NCc1cnccc1)C(CCn1nccc1)C
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(CCn1cccn1)C
• InChI: InChI=1S/C21H31N5O/c1-18(7-15-26-12-3-11-24-26)25-13-8-19(9-14-25)5-6-21(27)23-17-20-4-2-10-22-16-20/h2-4,10-12,16,18-19H,5-9,13-15,17H2,1H3,(H,23,27)
• InChIKey: QBBUGZYDAORZDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[4-(1H-pyrazol-1-yl)butan-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-{1-[4-(pyrazol-1-yl)butan-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: 3-{1-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.606275
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.002596
• LogD (pH = 7.4): -0.98905057
• Log P: 1.5261
• Molar Refractivity: 118.9973 cm^3
• Polarizability: 41.69507 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.45
• LOG S: -3.45
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 9