3-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 432028
• Molecular Formular: C22H33N5O
• Molecular Mass: 383.53032
• Monoisotopic Mass: 383.2685107
• SMILES: c1([nH]nc(c1)CN1CCC(CCC(=O)NCc2cnccc2)CC1)C(C)(C)C
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C22H33N5O/c1-22(2,3)20-13-19(25-26-20)16-27-11-8-17(9-12-27)6-7-21(28)24-15-18-5-4-10-23-14-18/h4-5,10,13-14,17H,6-9,11-12,15-16H2,1-3H3,(H,24,28)(H,25,26)
• InChIKey: ULMBSBNRQQGAEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: 3-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.896101
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.25219816
• LogD (pH = 7.4): 1.9921888
• Log P: 2.3951707
• Molar Refractivity: 113.0419 cm^3
• Polarizability: 43.534874 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.53
• LOG S: -2.0
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 8