N-(5-chloro-2-methoxyphenyl)-3-{1-[3-(1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase ID: 620812
• Molecular Formular: C21H27ClN4O3
• Molecular Mass: 418.91708
• Monoisotopic Mass: 418.17716842
• SMILES: N1(C(=O)CCc2c[nH]nc2)CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)CCc1cn[nH]c1)Cl
• InChI: InChI=1S/C21H27ClN4O3/c1-29-19-7-6-17(22)11-18(19)25-20(27)8-4-15-3-2-10-26(14-15)21(28)9-5-16-12-23-24-13-16/h6-7,11-13,15H,2-5,8-10,14H2,1H3,(H,23,24)(H,25,27)
• InChIKey: FKHAJTOJGDZEST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-3-{1-[3-(1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-3-{1-[3-(1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}propanamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-3-{1-[3-(1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.298214
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6649232
• LogD (pH = 7.4): 2.665059
• Log P: 2.665066
• Molar Refractivity: 114.2959 cm^3
• Polarizability: 43.08298 Å^3
• Polar Surface Area: 87.32 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: 1.33
• LOG S: -4.96
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7