N-(5-chloro-2-methoxyphenyl)-3-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 714398
• Molecular Formular: C22H27ClN4O3
• Molecular Mass: 430.92778
• Monoisotopic Mass: 430.17716842
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3cc(ccc3OC)Cl)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)c1[nH]nc(c1)C1CC1)Cl
• InChI: InChI=1S/C22H27ClN4O3/c1-30-20-8-7-16(23)11-18(20)24-21(28)9-4-14-3-2-10-27(13-14)22(29)19-12-17(25-26-19)15-5-6-15/h7-8,11-12,14-15H,2-6,9-10,13H2,1H3,(H,24,28)(H,25,26)
• InChIKey: VCAFVNINAVEQQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.686256
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0713823
• LogD (pH = 7.4): 3.0693126
• Log P: 3.0714996
• Molar Refractivity: 117.5117 cm^3
• Polarizability: 43.91897 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.63
• LOG S: -6.48
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6