3-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 349465
• Molecular Formular: C22H33N5O
• Molecular Mass: 383.53032
• Monoisotopic Mass: 383.2685107
• SMILES: n1(nc(cc1C)C)CC(N1CCC(CC1)CCC(=O)NCc1cnccc1)C
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C22H33N5O/c1-17-13-18(2)27(25-17)16-19(3)26-11-8-20(9-12-26)6-7-22(28)24-15-21-5-4-10-23-14-21/h4-5,10,13-14,19-20H,6-9,11-12,15-16H2,1-3H3,(H,24,28)
• InChIKey: DDEOLYQPACLTEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-{1-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: 3-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.557621
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5947975
• LogD (pH = 7.4): -0.08093407
• Log P: 1.7970718
• Molar Refractivity: 123.8731 cm^3
• Polarizability: 43.37739 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.65
• LOG S: -3.91
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8