3-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-N-(2-methoxyethyl)propanamide

• ChemBase ID: 421517
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C23H34N4O2/c1-17-4-5-18(2)21(14-17)23-20(15-25-26-23)16-27-11-8-19(9-12-27)6-7-22(28)24-10-13-29-3/h4-5,14-15,19H,6-13,16H2,1-3H3,(H,24,28)(H,25,26)
• InChIKey: HSCGNJAJCLHKDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-N-(2-methoxyethyl)propanamide
• IUPAC Traditional name: 3-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-N-(2-methoxyethyl)propanamide
• Synonyms: 3-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-N-(2-methoxyethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.471356
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.090982206
• LogD (pH = 7.4): 1.6155453
• Log P: 3.3547838
• Molar Refractivity: 118.4551 cm^3
• Polarizability: 46.420532 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.81
• LOG S: -3.6
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 8